1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one

C31H33N5O — CID 158448464

IUPAC1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(NCc2ccccc2-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C31H33N5O/c37-29(12-9-25-4-3-14-33-22-25)20-24-7-10-28(11-8-24)35-23-27-5-1-2-6-30(27)26-13-15-34-31(21-26)36-18-16-32-17-19-36/h1-8,10-11,13-15,21-22,32,35H,9,12,16-20,23H2
InChIKeyHDRJRRCFNWGMFB-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.91
Rot. Bonds10

About 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158448464) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158448464
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(NCc2ccccc2-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C31H33N5O/c37-29(12-9-25-4-3-14-33-22-25)20-24-7-10-28(11-8-24)35-23-27-5-1-2-6-30(27)26-13-15-34-31(21-26)36-18-16-32-17-19-36/h1-8,10-11,13-15,21-22,32,35H,9,12,16-20,23H2
InChIKeyHDRJRRCFNWGMFB-UHFFFAOYSA-N
XLogP4.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one with MolForge

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Related Compounds

BPKDi
CID 46901383
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US10251893, Cpd 51
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(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-phenyl-2-pyridinyl]methanone
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N-biphenyl-4-yl-2-[(pyridin-4-ylmethyl)-amino]-nicotinamide
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N-(4-cyclohexylphenyl)-2-(pyridin-4-ylmethylamino)nicotinamide
CID 22249467
N-[5-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]-2-pyridinyl]benzamide
CID 44206601
N-(4'-{[(Cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)-2-(4-methylpiperazin-1-yl)isonicotinamide
CID 44578630
2''-Cyclohexylamino-6-((R)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899558

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one (CID 158448464) is 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(NCc2ccccc2-c2ccnc(N3CCNCC3)c2)cc1.
What is the InChIKey of 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is HDRJRRCFNWGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O/c37-29(12-9-25-4-3-14-33-22-25)20-24-7-10-28(11-8-24)35-23-27-5-1-2-6-30(27)26-13-15-34-31(21-26)36-18-16-32-17-19-36/h1-8,10-11,13-15,21-22,32,35H,9,12,16-20,23H2.
What are the key properties of 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 491.64 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-piperazin-1-yl-4-pyridinyl)phenyl]methylamino]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158448464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).