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Piperazine deriv. - Compound Summary (CID 453386)

Depositor-Supplied Synonyms: (Total: 9)
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Piperazine deriv.
AIDS003268
AIDS-003268
5- or 6-Substituted Indole BHAP analogue 7
Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[(5-methyl-1H-indol-2-yl)carbonyl]-
136817-43-1
N-(5-Methyl-2-indolcarbonyl)-N'-(3-(isopropylamino)-2-pyridinyl)piperazine
N-[5-Methyl-2-indolcarbonyl]-N'-[3-(isopropylamino)-2-pyridinyl]piperazine
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-methyl-1H-indol-2-yl)carbonyl)-


Properties Computed from Structure:
Molecular Weight377.48268 [g/mol]
Molecular FormulaC22H27N5O
XLogP3-AA3.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass377.221561
MonoIsotopic Mass377.221561
Topological Polar Surface Area64.3
Heavy Atom Count28
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (5-methyl-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-
1-yl]methanone
Canonical SMILES: CC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C
InChI: InChI=1S/C22H27N5O/c1-15(2)24-19-5-4-8-23-21(19)26-9-11-27(12-10-26)22
(28)20-14-17-13-16(3)6-7-18(17)25-20/h4-8,13-15,24-25H,9-12H2,1-3H3
InChIKey: VGHQVWZHPYJOES-UHFFFAOYSA-N


Compound Information:
CID 453386   
Create Date: 2005-08-01


Similar Compounds: 318 Links
Similar Conformers: 18 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   BindingDB ( 1 )
SID 8032093 - External ID: 2294
   DiscoveryGate ( 1 )
SID 10301138 - External ID: 453386
   NIAID ( 1 )
SID 598978 - External ID: 003268

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14954716 - External ID: 00655992

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 10556802 - External ID: 136817431
     

2D

3D
Compound ID453386
Molecular Weight377.48268 [g/mol]
Molecular FormulaC22H27N5O
XLogP3-AA3.8
H-Bond Donor2
H-Bond Acceptor5


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