6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C27H31ClN8O3S — CID 176692803

About 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692803) has the molecular formula C27H31ClN8O3S and a molecular weight of 583.12 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692803
• Molecular Formula: C27H31ClN8O3S
• Molecular Weight: 583.12 g/mol
• Exact Mass: 582.19
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(Oc4ccnn4C)C3)nc12
• InChI: InChI=1S/C27H31ClN8O3S/c1-15-12-18(16(2)30-20-6-7-21(28)31-24(20)25(37)33-40-5)23-19(13-15)26(38)34(3)27(32-23)36-11-9-17(14-36)39-22-8-10-29-35(22)4/h6-8,10,12-13,16-17,30H,9,11,14H2,1-5H3,(H,33,37)
• InChIKey: LJESMZRNANKLFB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.12
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692803) is 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCC(Oc4ccnn4C)C3)nc12.

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

The InChIKey is LJESMZRNANKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O3S/c1-15-12-18(16(2)30-20-6-7-21(28)31-24(20)25(37)33-40-5)23-19(13-15)26(38)34(3)27(32-23)36-11-9-17(14-36)39-22-8-10-29-35(22)4/h6-8,10,12-13,16-17,30H,9,11,14H2,1-5H3,(H,33,37).

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

6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 583.12 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrazol-3-yl)oxypyrrolidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).