7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C56H84N12O2 — CID 170323529

About 7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 170323529) has the molecular formula C56H84N12O2 and a molecular weight of 957.37 g/mol. Its IUPAC name is 7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
• PubChem CID: 170323529
• Molecular Formula: C56H84N12O2
• Molecular Weight: 957.37 g/mol
• Exact Mass: 956.68
• IUPAC Name: 7-[4-(dimethylamino)but-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#CCCN(C)C.COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCN(C)C
• InChI: InChI=1S/2C28H42N6O/c2*1-21(2)33-17-12-23(13-18-33)29-27-24-20-26(35-5)22(11-7-10-14-32(3)4)19-25(24)30-28(31-27)34-15-8-6-9-16-34/h2*19-21,23H,6,8-10,12-18H2,1-5H3,(H,29,30,31)
• InChIKey: OFCHSSGAXYVTRH-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.37
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 170323529) is 7-[4-(dimethylamino)but-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-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?

The canonical SMILES for 7-[4-(dimethylamino)but-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#CCCN(C)C.COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCN(C)C.

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

The InChIKey is OFCHSSGAXYVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H42N6O/c2*1-21(2)33-17-12-23(13-18-33)29-27-24-20-26(35-5)22(11-7-10-14-32(3)4)19-25(24)30-28(31-27)34-15-8-6-9-16-34/h2*19-21,23H,6,8-10,12-18H2,1-5H3,(H,29,30,31).

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

7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 957.37 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 170323529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).