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

C28H30ClF3N8O2S — CID 176692845

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692845) has the molecular formula C28H30ClF3N8O2S and a molecular weight of 635.12 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692845
• Molecular Formula: C28H30ClF3N8O2S
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.19
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(c4ccnn4C(F)(F)F)CC3)nc12
• InChI: InChI=1S/C28H30ClF3N8O2S/c1-15-13-18(16(2)34-20-5-6-22(29)35-24(20)25(41)37-43-4)23-19(14-15)26(42)38(3)27(36-23)39-11-8-17(9-12-39)21-7-10-33-40(21)28(30,31)32/h5-7,10,13-14,16-17,34H,8-9,11-12H2,1-4H3,(H,37,41)
• InChIKey: BZPYBGWYCRYDAO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	5.53
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-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692845) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(c4ccnn4C(F)(F)F)CC3)nc12.

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

The InChIKey is BZPYBGWYCRYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O2S/c1-15-13-18(16(2)34-20-5-6-22(29)35-24(20)25(41)37-43-4)23-19(14-15)26(42)38(3)27(36-23)39-11-8-17(9-12-39)21-7-10-33-40(21)28(30,31)32/h5-7,10,13-14,16-17,34H,8-9,11-12H2,1-4H3,(H,37,41).

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 635.12 g/mol, XLogP of 5.53, 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-[3,6-dimethyl-4-oxo-2-[4-[2-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).