6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C29H31ClFN7O2S — CID 176692126

About 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692126) has the molecular formula C29H31ClFN7O2S and a molecular weight of 596.13 g/mol. Its IUPAC name is 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692126
• Molecular Formula: C29H31ClFN7O2S
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.19
• IUPAC Name: 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(F)cc2c(=O)n(C)c(N3CCC(c4ccc(C)nc4)CC3)nc12
• InChI: InChI=1S/C29H31ClFN7O2S/c1-16-5-6-19(15-32-16)18-9-11-38(12-10-18)29-35-25-21(13-20(31)14-22(25)28(40)37(29)3)17(2)33-23-7-8-24(30)34-26(23)27(39)36-41-4/h5-8,13-15,17-18,33H,9-12H2,1-4H3,(H,36,39)
• InChIKey: PRISUJGHOKSIBP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692126) is 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(F)cc2c(=O)n(C)c(N3CCC(c4ccc(C)nc4)CC3)nc12.

What is the InChIKey of 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is PRISUJGHOKSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2S/c1-16-5-6-19(15-32-16)18-9-11-38(12-10-18)29-35-25-21(13-20(31)14-22(25)28(40)37(29)3)17(2)33-23-7-8-24(30)34-26(23)27(39)36-41-4/h5-8,13-15,17-18,33H,9-12H2,1-4H3,(H,36,39).

What are the key properties of 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 596.13 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[6-fluoro-3-methyl-2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).