6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine

C29H41N7 — CID 142862532

About 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine

6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine (PubChem CID 142862532) has the molecular formula C29H41N7 and a molecular weight of 487.70 g/mol. Its IUPAC name is 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine
• PubChem CID: 142862532
• Molecular Formula: C29H41N7
• Molecular Weight: 487.70 g/mol
• Exact Mass: 487.34
• IUPAC Name: 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine
• SMILES: CN(C)c1cc(NC2=CCC=C(C3CCCCC3)CC2)nc(N2CCCN(c3ccccn3)CC2)n1
• InChI: InChI=1S/C29H41N7/c1-34(2)28-22-26(31-25-13-8-12-24(15-16-25)23-10-4-3-5-11-23)32-29(33-28)36-19-9-18-35(20-21-36)27-14-6-7-17-30-27/h6-7,12-14,17,22-23H,3-5,8-11,15-16,18-21H2,1-2H3,(H,31,32,33)
• InChIKey: CHPXNQXFKHNYPB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine?

The IUPAC name of 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine (CID 142862532) is 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine is CN(C)c1cc(NC2=CCC=C(C3CCCCC3)CC2)nc(N2CCCN(c3ccccn3)CC2)n1.

What is the InChIKey of 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine?

The InChIKey is CHPXNQXFKHNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7/c1-34(2)28-22-26(31-25-13-8-12-24(15-16-25)23-10-4-3-5-11-23)32-29(33-28)36-19-9-18-35(20-21-36)27-14-6-7-17-30-27/h6-7,12-14,17,22-23H,3-5,8-11,15-16,18-21H2,1-2H3,(H,31,32,33).

What are the key properties of 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine?

6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine has a molecular weight of 487.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 142862532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).