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

C31H36N6O — CID 44569919

IUPAC4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-25-5-9-26(10-6-25)29-4-3-15-33-30(29)31(38)37-16-13-28(14-17-37)35-27-11-7-24(18-32)8-12-27/h3-12,15,22-23,28,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+
InChIKeyQGFMYXAFRGXVCK-ZRZAMGCNSA-N
MW508.67 g/mol
LogP4.52
Rot. Bonds6

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

4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 44569919) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
PubChem CID44569919
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-25-5-9-26(10-6-25)29-4-3-15-33-30(29)31(38)37-16-13-28(14-17-37)35-27-11-7-24(18-32)8-12-27/h3-12,15,22-23,28,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+
InChIKeyQGFMYXAFRGXVCK-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 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile (CID 44569919) is 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is QGFMYXAFRGXVCK-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-25-5-9-26(10-6-25)29-4-3-15-33-30(29)31(38)37-16-13-28(14-17-37)35-27-11-7-24(18-32)8-12-27/h3-12,15,22-23,28,34-35H,13-14,16-17,19-21H2,1-2H3/t22-,23+.
What are the key properties of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile?
4-[[1-[3-[4-[[(3R,5S)-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 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44569919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).