2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C36H59N7O2 — CID 53315863

About 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315863) has the molecular formula C36H59N7O2 and a molecular weight of 621.92 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 53315863
• Molecular Formula: C36H59N7O2
• Molecular Weight: 621.92 g/mol
• Exact Mass: 621.47
• IUPAC Name: 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39)
• InChIKey: VBRFDVRFFMPWPY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 53315863) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is VBRFDVRFFMPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39).

What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 621.92 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).