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

C35H57N7O2 — CID 53315872

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

N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315872) has the molecular formula C35H57N7O2 and a molecular weight of 607.89 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 53315872
• Molecular Formula: C35H57N7O2
• Molecular Weight: 607.89 g/mol
• Exact Mass: 607.46
• IUPAC Name: N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C35H57N7O2/c1-39-15-9-19-42(23-22-39)35-37-31-26-33(44-24-10-18-40-16-7-4-8-17-40)32(43-2)25-30(31)34(38-35)36-29-13-20-41(21-14-29)27-28-11-5-3-6-12-28/h25-26,28-29H,3-24,27H2,1-2H3,(H,36,37,38)
• InChIKey: YOEUVJOLANFHHR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	5.49
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 N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 53315872) is N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

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

The canonical SMILES for N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1.

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

The InChIKey is YOEUVJOLANFHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N7O2/c1-39-15-9-19-42(23-22-39)35-37-31-26-33(44-24-10-18-40-16-7-4-8-17-40)32(43-2)25-30(31)34(38-35)36-29-13-20-41(21-14-29)27-28-11-5-3-6-12-28/h25-26,28-29H,3-24,27H2,1-2H3,(H,36,37,38).

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

N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 607.89 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).