6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

C29H32ClF3N8O3S — CID 176693196

About 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (PubChem CID 176693196) has the molecular formula C29H32ClF3N8O3S and a molecular weight of 665.14 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• PubChem CID: 176693196
• Molecular Formula: C29H32ClF3N8O3S
• Molecular Weight: 665.14 g/mol
• Exact Mass: 664.20
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)=O)c2nc(N3CCC(c4ccnn4CC(F)(F)F)CC3)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H32ClF3N8O3S/c1-16-13-19(17(2)35-21-5-6-23(30)36-25(21)26(42)38-45(4)44)24-20(14-16)27(43)39(3)28(37-24)40-11-8-18(9-12-40)22-7-10-34-41(22)15-29(31,32)33/h5-7,10,13-14,17-18,35H,8-9,11-12,15H2,1-4H3,(H,38,42)
• InChIKey: BJJSASBCLXRMJJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (CID 176693196) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)=O)c2nc(N3CCC(c4ccnn4CC(F)(F)F)CC3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The InChIKey is BJJSASBCLXRMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N8O3S/c1-16-13-19(17(2)35-21-5-6-23(30)36-25(21)26(42)38-45(4)44)24-20(14-16)27(43)39(3)28(37-24)40-11-8-18(9-12-40)22-7-10-34-41(22)15-29(31,32)33/h5-7,10,13-14,17-18,35H,8-9,11-12,15H2,1-4H3,(H,38,42).

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide has a molecular weight of 665.14 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is sourced from PubChem (CID 176693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).