4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile

C31H34N6O2 — CID 70872343

IUPAC4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cc(C(=O)N2CCN(C)CC2)ccn1
InChIInChI=1S/C31H34N6O2/c1-22-3-6-26(30(38)36-13-10-25(11-14-36)24-7-4-23(21-32)5-8-24)19-28(22)34-29-20-27(9-12-33-29)31(39)37-17-15-35(2)16-18-37/h3-9,12,19-20,25H,10-11,13-18H2,1-2H3,(H,33,34)
InChIKeyKCHJWTXUFSTVQD-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.41
Rot. Bonds5

About 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 70872343) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID70872343
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cc(C(=O)N2CCN(C)CC2)ccn1
InChIInChI=1S/C31H34N6O2/c1-22-3-6-26(30(38)36-13-10-25(11-14-36)24-7-4-23(21-32)5-8-24)19-28(22)34-29-20-27(9-12-33-29)31(39)37-17-15-35(2)16-18-37/h3-9,12,19-20,25H,10-11,13-18H2,1-2H3,(H,33,34)
InChIKeyKCHJWTXUFSTVQD-UHFFFAOYSA-N
XLogP4.41
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile (CID 70872343) is 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cc(C(=O)N2CCN(C)CC2)ccn1.
What is the InChIKey of 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is KCHJWTXUFSTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-22-3-6-26(30(38)36-13-10-25(11-14-36)24-7-4-23(21-32)5-8-24)19-28(22)34-29-20-27(9-12-33-29)31(39)37-17-15-35(2)16-18-37/h3-9,12,19-20,25H,10-11,13-18H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 522.65 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 70872343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).