6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C31H47N7O — CID 162761648

About 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 162761648) has the molecular formula C31H47N7O and a molecular weight of 533.77 g/mol. Its IUPAC name is 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
• PubChem CID: 162761648
• Molecular Formula: C31H47N7O
• Molecular Weight: 533.77 g/mol
• Exact Mass: 533.38
• IUPAC Name: 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1C#CCCN1CCCCC1
• InChI: InChI=1S/C31H47N7O/c1-24(2)37-16-11-26(12-17-37)32-30-27-23-29(39-4)25(10-6-9-15-36-13-7-5-8-14-36)22-28(27)33-31(34-30)38-20-18-35(3)19-21-38/h22-24,26H,5,7-9,11-21H2,1-4H3,(H,32,33,34)
• InChIKey: ITLNWEAHBAZHAG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The IUPAC name of 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 162761648) is 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

What is the SMILES notation for 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The canonical SMILES for 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1C#CCCN1CCCCC1.

What is the InChIKey of 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The InChIKey is ITLNWEAHBAZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O/c1-24(2)37-16-11-26(12-17-37)32-30-27-23-29(39-4)25(10-6-9-15-36-13-7-5-8-14-36)22-28(27)33-31(34-30)38-20-18-35(3)19-21-38/h22-24,26H,5,7-9,11-21H2,1-4H3,(H,32,33,34).

What are the key properties of 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 533.77 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 162761648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).