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

C27H32ClN9O2S — CID 176692059

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

6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692059) has the molecular formula C27H32ClN9O2S and a molecular weight of 582.13 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692059
• Molecular Formula: C27H32ClN9O2S
• Molecular Weight: 582.13 g/mol
• Exact Mass: 581.21
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(n4ncnc4C)CC3)nc12
• InChI: InChI=1S/C27H32ClN9O2S/c1-15-12-19(16(2)31-21-6-7-22(28)32-24(21)25(38)34-40-5)23-20(13-15)26(39)35(4)27(33-23)36-10-8-18(9-11-36)37-17(3)29-14-30-37/h6-7,12-14,16,18,31H,8-11H2,1-5H3,(H,34,38)
• InChIKey: KHLKAIZQSPFCPX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.13
LogP ≤ 5	4.21
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-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692059) is 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(n4ncnc4C)CC3)nc12.

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

The InChIKey is KHLKAIZQSPFCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O2S/c1-15-12-19(16(2)31-21-6-7-22(28)32-24(21)25(38)34-40-5)23-20(13-15)26(39)35(4)27(33-23)36-10-8-18(9-11-36)37-17(3)29-14-30-37/h6-7,12-14,16,18,31H,8-11H2,1-5H3,(H,34,38).

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

6-chloro-3-[1-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 582.13 g/mol, XLogP of 4.21, 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-[3,6-dimethyl-2-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).