6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

C₂₉H₃₈FN₇O — CID 130446821

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446821) has the molecular formula C₂₉H₃₈FN₇O and a molecular weight of 519.67 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
• PubChem CID: 130446821
• Molecular Formula: C₂₉H₃₈FN₇O
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.31
• IUPAC Name: 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
• SMILES: Nc1cc(-c2ccc3ncnc(NC4CCC(N5CCCC(CN6CCOCC6)C5)CC4)c3c2)cnc1F
• InChI: InChI=1S/C29H38FN7O/c30-28-26(31)15-22(16-32-28)21-3-8-27-25(14-21)29(34-19-33-27)35-23-4-6-24(7-5-23)37-9-1-2-20(18-37)17-36-10-12-38-13-11-36/h3,8,14-16,19-20,23-24H,1-2,4-7,9-13,17-18,31H2,(H,33,34,35)
• InChIKey: AKDQDIBXWSVJLT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?

The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (CID 130446821) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.

What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?

The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is Nc1cc(-c2ccc3ncnc(NC4CCC(N5CCCC(CN6CCOCC6)C5)CC4)c3c2)cnc1F.

What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?

The InChIKey is AKDQDIBXWSVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O/c30-28-26(31)15-22(16-32-28)21-3-8-27-25(14-21)29(34-19-33-27)35-23-4-6-24(7-5-23)37-9-1-2-20(18-37)17-36-10-12-38-13-11-36/h3,8,14-16,19-20,23-24H,1-2,4-7,9-13,17-18,31H2,(H,33,34,35).

What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 519.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130446821 — identifiers, structure, computed properties (public domain)

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