6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C29H33ClN8O2S — CID 176692381

About 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692381) has the molecular formula C29H33ClN8O2S and a molecular weight of 593.16 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692381
• Molecular Formula: C29H33ClN8O2S
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.21
• IUPAC Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC4(CCc5cn[nH]c54)CC3)nc12
• InChI: InChI=1S/C29H33ClN8O2S/c1-16-13-19(17(2)32-21-5-6-22(30)33-24(21)26(39)36-41-4)23-20(14-16)27(40)37(3)28(34-23)38-11-9-29(10-12-38)8-7-18-15-31-35-25(18)29/h5-6,13-15,17,32H,7-12H2,1-4H3,(H,31,35)(H,36,39)
• InChIKey: ULUARRVNPOKCRI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	4.68
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-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692381) is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC4(CCc5cn[nH]c54)CC3)nc12.

What is the InChIKey of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is ULUARRVNPOKCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O2S/c1-16-13-19(17(2)32-21-5-6-22(30)33-24(21)26(39)36-41-4)23-20(14-16)27(40)37(3)28(34-23)38-11-9-29(10-12-38)8-7-18-15-31-35-25(18)29/h5-6,13-15,17,32H,7-12H2,1-4H3,(H,31,35)(H,36,39).

What are the key properties of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 593.16 g/mol, XLogP of 4.68, 6 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-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,4'-piperidine]-1'-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).