6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one

C22H26ClN5OS — CID 170951887

About 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one

6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170951887) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170951887
• Molecular Formula: C22H26ClN5OS
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.15
• IUPAC Name: 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(SNC(C)C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C22H26ClN5OS/c1-13(2)27-30-17-8-9-19(14(3)10-17)25-22-24-12-15-11-18(23)21(29)28(20(15)26-22)16-6-4-5-7-16/h8-13,16,27H,4-7H2,1-3H3,(H,24,25,26)
• InChIKey: MJXSOSXRNIOBBE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one (CID 170951887) is 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(SNC(C)C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MJXSOSXRNIOBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-13(2)27-30-17-8-9-19(14(3)10-17)25-22-24-12-15-11-18(23)21(29)28(20(15)26-22)16-6-4-5-7-16/h8-13,16,27H,4-7H2,1-3H3,(H,24,25,26).

What are the key properties of 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one?

6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 444.00 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170951887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).