6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C27H29Cl2FN8O2S — CID 176692235

About 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692235) has the molecular formula C27H29Cl2FN8O2S and a molecular weight of 619.55 g/mol. Its IUPAC name is 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692235
• Molecular Formula: C27H29Cl2FN8O2S
• Molecular Weight: 619.55 g/mol
• Exact Mass: 618.15
• IUPAC Name: 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(Cl)cc2c(=O)n(C)c(N3CCC(c4nn(C)cc4F)CC3)nc12
• InChI: InChI=1S/C27H29Cl2FN8O2S/c1-14(31-20-5-6-21(29)32-24(20)25(39)35-41-4)17-11-16(28)12-18-23(17)33-27(37(3)26(18)40)38-9-7-15(8-10-38)22-19(30)13-36(2)34-22/h5-6,11-15,31H,7-10H2,1-4H3,(H,35,39)
• InChIKey: NTIZVUCJBOCOLJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692235) is 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(Cl)cc2c(=O)n(C)c(N3CCC(c4nn(C)cc4F)CC3)nc12.

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

The InChIKey is NTIZVUCJBOCOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN8O2S/c1-14(31-20-5-6-21(29)32-24(20)25(39)35-41-4)17-11-16(28)12-18-23(17)33-27(37(3)26(18)40)38-9-7-15(8-10-38)22-19(30)13-36(2)34-22/h5-6,11-15,31H,7-10H2,1-4H3,(H,35,39).

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

6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 619.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).