2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile

C33H40N6O — CID 11398550

About 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile

2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile (PubChem CID 11398550) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
• PubChem CID: 11398550
• Molecular Formula: C33H40N6O
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.33
• IUPAC Name: 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CC#N)cc3)CC2)CC1
• InChI: InChI=1S/C33H40N6O/c1-25-31(26(2)36-24-35-25)32(40)37-21-16-33(3,17-22-37)38-19-14-30(15-20-38)39(23-28-7-5-4-6-8-28)29-11-9-27(10-12-29)13-18-34/h4-12,24,30H,13-17,19-23H2,1-3H3
• InChIKey: RRMLOZJXWIQOAV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 76.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile?

The IUPAC name of 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile (CID 11398550) is 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CC#N)cc3)CC2)CC1.

What is the InChIKey of 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile?

The InChIKey is RRMLOZJXWIQOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c1-25-31(26(2)36-24-35-25)32(40)37-21-16-33(3,17-22-37)38-19-14-30(15-20-38)39(23-28-7-5-4-6-8-28)29-11-9-27(10-12-29)13-18-34/h4-12,24,30H,13-17,19-23H2,1-3H3.

What are the key properties of 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile?

2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 536.72 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 11398550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).