6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine

C28H36ClN7S — CID 142590405

About 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine

6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine (PubChem CID 142590405) has the molecular formula C28H36ClN7S and a molecular weight of 538.17 g/mol. Its IUPAC name is 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine.

Molecular Properties

• Compound Name: 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine
• PubChem CID: 142590405
• Molecular Formula: C28H36ClN7S
• Molecular Weight: 538.17 g/mol
• Exact Mass: 537.24
• IUPAC Name: 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine
• SMILES: CC(C)c1cc(-c2cc(NSc3ccccc3Cl)nn2C)cc2cnc(NC3CCCCC3)nc12.CN
• InChI: InChI=1S/C27H31ClN6S.CH5N/c1-17(2)21-14-18(13-19-16-29-27(31-26(19)21)30-20-9-5-4-6-10-20)23-15-25(32-34(23)3)33-35-24-12-8-7-11-22(24)28;1-2/h7-8,11-17,20H,4-6,9-10H2,1-3H3,(H,32,33)(H,29,30,31);2H2,1H3
• InChIKey: XKRHVDZIGXYERS-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 93.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.17
LogP ≤ 5	7.25
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-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine?

The IUPAC name of 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine (CID 142590405) is 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine.

What is the SMILES notation for 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine?

The canonical SMILES for 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine is CC(C)c1cc(-c2cc(NSc3ccccc3Cl)nn2C)cc2cnc(NC3CCCCC3)nc12.CN.

What is the InChIKey of 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine?

The InChIKey is XKRHVDZIGXYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6S.CH5N/c1-17(2)21-14-18(13-19-16-29-27(31-26(19)21)30-20-9-5-4-6-10-20)23-15-25(32-34(23)3)33-35-24-12-8-7-11-22(24)28;1-2/h7-8,11-17,20H,4-6,9-10H2,1-3H3,(H,32,33)(H,29,30,31);2H2,1H3.

What are the key properties of 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine?

6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine has a molecular weight of 538.17 g/mol, XLogP of 7.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2-chlorophenyl)sulfanylamino]-1-methylpyrazol-5-yl]-N-cyclohexyl-8-propan-2-ylquinazolin-2-amine;methanamine is sourced from PubChem (CID 142590405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).