6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C28H34ClN9O2S — CID 176692768

About 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692768) has the molecular formula C28H34ClN9O2S and a molecular weight of 596.16 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692768
• Molecular Formula: C28H34ClN9O2S
• Molecular Weight: 596.16 g/mol
• Exact Mass: 595.22
• IUPAC Name: 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(c4nc(C)n(C)n4)CC3)nc12
• InChI: InChI=1S/C28H34ClN9O2S/c1-15-13-19(16(2)30-21-7-8-22(29)32-24(21)26(39)35-41-6)23-20(14-15)27(40)36(4)28(33-23)38-11-9-18(10-12-38)25-31-17(3)37(5)34-25/h7-8,13-14,16,18,30H,9-12H2,1-6H3,(H,35,39)
• InChIKey: HZYPSCHEQBPCJX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.16
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692768) is 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(c4nc(C)n(C)n4)CC3)nc12.

What is the InChIKey of 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is HZYPSCHEQBPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O2S/c1-15-13-19(16(2)30-21-7-8-22(29)32-24(21)26(39)35-41-6)23-20(14-15)27(40)36(4)28(33-23)38-11-9-18(10-12-38)25-31-17(3)37(5)34-25/h7-8,13-14,16,18,30H,9-12H2,1-6H3,(H,35,39).

What are the key properties of 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 596.16 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).