7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C35H54N6O — CID 170126022

About 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 170126022) has the molecular formula C35H54N6O and a molecular weight of 574.86 g/mol. Its IUPAC name is 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
• PubChem CID: 170126022
• Molecular Formula: C35H54N6O
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.44
• IUPAC Name: 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCCN1CCC(C)C(C)CC1
• InChI: InChI=1S/C35H54N6O/c1-26(2)40-22-15-30(16-23-40)36-34-31-25-33(42-5)29(24-32(31)37-35(38-34)41-18-10-7-11-19-41)12-8-6-9-17-39-20-13-27(3)28(4)14-21-39/h24-28,30H,6-7,9-11,13-23H2,1-5H3,(H,36,37,38)
• InChIKey: LCIFKZSHAQCEQD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The IUPAC name of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 170126022) is 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

What is the SMILES notation for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The canonical SMILES for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCCN1CCC(C)C(C)CC1.

What is the InChIKey of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The InChIKey is LCIFKZSHAQCEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O/c1-26(2)40-22-15-30(16-23-40)36-34-31-25-33(42-5)29(24-32(31)37-35(38-34)41-18-10-7-11-19-41)12-8-6-9-17-39-20-13-27(3)28(4)14-21-39/h24-28,30H,6-7,9-11,13-23H2,1-5H3,(H,36,37,38).

What are the key properties of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 574.86 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 170126022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).