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

C27H31ClN8O2S — CID 176692880

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692880) has the molecular formula C27H31ClN8O2S and a molecular weight of 567.12 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-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-[3-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692880
• Molecular Formula: C27H31ClN8O2S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.20
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-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(N3CCCC(c4cn[nH]c4)C3)nc12
• InChI: InChI=1S/C27H31ClN8O2S/c1-15-10-19(16(2)31-21-7-8-22(28)32-24(21)25(37)34-39-4)23-20(11-15)26(38)35(3)27(33-23)36-9-5-6-17(14-36)18-12-29-30-13-18/h7-8,10-13,16-17,31H,5-6,9,14H2,1-4H3,(H,29,30)(H,34,37)
• InChIKey: YMZXOJIKLWZZNS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.12
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-(1H-pyrazol-4-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-[3-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692880) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-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-[3-(1H-pyrazol-4-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-[3-(1H-pyrazol-4-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(N3CCCC(c4cn[nH]c4)C3)nc12.

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

The InChIKey is YMZXOJIKLWZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2S/c1-15-10-19(16(2)31-21-7-8-22(28)32-24(21)25(37)34-39-4)23-20(11-15)26(38)35(3)27(33-23)36-9-5-6-17(14-36)18-12-29-30-13-18/h7-8,10-13,16-17,31H,5-6,9,14H2,1-4H3,(H,29,30)(H,34,37).

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 567.12 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).