6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

C23H22ClFN6O2S — CID 176916590

About 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 176916590) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 176916590
• Molecular Formula: C23H22ClFN6O2S
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.12
• IUPAC Name: 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1ncc(Cl)cc1SNc1ccc(F)c(-c2cc3cnc(NC(C)C)nc3n(C)c2=O)c1
• InChI: InChI=1S/C23H22ClFN6O2S/c1-12(2)28-23-27-10-13-7-17(22(32)31(3)20(13)29-23)16-9-15(5-6-18(16)25)30-34-19-8-14(24)11-26-21(19)33-4/h5-12,30H,1-4H3,(H,27,28,29)
• InChIKey: CNBMJKJJAYCOKB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 176916590) is 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is COc1ncc(Cl)cc1SNc1ccc(F)c(-c2cc3cnc(NC(C)C)nc3n(C)c2=O)c1.

What is the InChIKey of 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CNBMJKJJAYCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-12(2)28-23-27-10-13-7-17(22(32)31(3)20(13)29-23)16-9-15(5-6-18(16)25)30-34-19-8-14(24)11-26-21(19)33-4/h5-12,30H,1-4H3,(H,27,28,29).

What are the key properties of 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 500.99 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2-fluorophenyl]-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176916590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).