6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine

C30H36ClFN6OS — CID 142590509

About 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine

6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine (PubChem CID 142590509) has the molecular formula C30H36ClFN6OS and a molecular weight of 583.18 g/mol. Its IUPAC name is 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine.

Molecular Properties

• Compound Name: 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
• PubChem CID: 142590509
• Molecular Formula: C30H36ClFN6OS
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.23
• IUPAC Name: 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
• SMILES: CCc1cc(-c2cc(F)c(NSc3ccccc3Cl)nc2OC)cc2cnc(NC3CCCCC3)nc12.CNC
• InChI: InChI=1S/C28H29ClFN5OS.C2H7N/c1-3-17-13-18(14-19-16-31-28(33-25(17)19)32-20-9-5-4-6-10-20)21-15-23(30)26(34-27(21)36-2)35-37-24-12-8-7-11-22(24)29;1-3-2/h7-8,11-16,20H,3-6,9-10H2,1-2H3,(H,34,35)(H,31,32,33);3H,1-2H3
• InChIKey: VQMGCKWGSPPDAC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 83.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine?

The IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine (CID 142590509) is 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine.

What is the SMILES notation for 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine?

The canonical SMILES for 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine is CCc1cc(-c2cc(F)c(NSc3ccccc3Cl)nc2OC)cc2cnc(NC3CCCCC3)nc12.CNC.

What is the InChIKey of 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine?

The InChIKey is VQMGCKWGSPPDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5OS.C2H7N/c1-3-17-13-18(14-19-16-31-28(33-25(17)19)32-20-9-5-4-6-10-20)21-15-23(30)26(34-27(21)36-2)35-37-24-12-8-7-11-22(24)29;1-3-2/h7-8,11-16,20H,3-6,9-10H2,1-2H3,(H,34,35)(H,31,32,33);3H,1-2H3.

What are the key properties of 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine?

6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine has a molecular weight of 583.18 g/mol, XLogP of 7.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine is sourced from PubChem (CID 142590509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).