6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide

C25H23ClFN7O2S — CID 176692977

About 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692977) has the molecular formula C25H23ClFN7O2S and a molecular weight of 540.02 g/mol. Its IUPAC name is 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692977
• Molecular Formula: C25H23ClFN7O2S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.13
• IUPAC Name: 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NCc1nc(C)cc2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12
• InChI: InChI=1S/C25H23ClFN7O2S/c1-13-8-17-21(19(29-13)10-28-18-6-7-20(26)30-22(18)23(35)32-37-3)31-25(33(2)24(17)36)34-11-14-4-5-16(27)9-15(14)12-34/h4-9,28H,10-12H2,1-3H3,(H,32,35)
• InChIKey: PMOSOKGCFLBMHH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	3.96
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-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692977) is 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NCc1nc(C)cc2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12.

What is the InChIKey of 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is PMOSOKGCFLBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O2S/c1-13-8-17-21(19(29-13)10-28-18-6-7-20(26)30-22(18)23(35)32-37-3)31-25(33(2)24(17)36)34-11-14-4-5-16(27)9-15(14)12-34/h4-9,28H,10-12H2,1-3H3,(H,32,35).

What are the key properties of 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 540.02 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]methylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).