2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile

C31H36N6O — CID 44569920

IUPAC2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-24-9-11-25(12-10-24)28-7-5-15-33-30(28)31(38)37-16-13-27(14-17-37)35-29-8-4-3-6-26(29)18-32/h3-12,15,22-23,27,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+
InChIKeyWBNXTSDDTBMKTM-ZRZAMGCNSA-N
MW508.67 g/mol
LogP4.52
Rot. Bonds6

About 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile

2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 44569920) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
PubChem CID44569920
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-24-9-11-25(12-10-24)28-7-5-15-33-30(28)31(38)37-16-13-27(14-17-37)35-29-8-4-3-6-26(29)18-32/h3-12,15,22-23,27,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+
InChIKeyWBNXTSDDTBMKTM-ZRZAMGCNSA-N
XLogP4.52
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile (CID 44569920) is 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is WBNXTSDDTBMKTM-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-24-9-11-25(12-10-24)28-7-5-15-33-30(28)31(38)37-16-13-27(14-17-37)35-29-8-4-3-6-26(29)18-32/h3-12,15,22-23,27,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+.
What are the key properties of 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 508.67 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).