4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C20H22IN5O4S — CID 164581667

About 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 164581667) has the molecular formula C20H22IN5O4S and a molecular weight of 555.40 g/mol. Its IUPAC name is 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 164581667
• Molecular Formula: C20H22IN5O4S
• Molecular Weight: 555.40 g/mol
• Exact Mass: 555.04
• IUPAC Name: 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(Nc2ncc3cc(I)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)cc1
• InChI: InChI=1S/C20H22IN5O4S/c1-20(28)9-3-4-16(20)26-17-12(10-15(21)18(26)27)11-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,10-11,16,22,28H,3-4,9H2,1-2H3,(H,23,24,25)/t16-,20-/m1/s1
• InChIKey: OYMYNLIKRXBVNP-OXQOHEQNSA-N
• XLogP: 2.52
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 164581667) is 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc3cc(I)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)cc1.

What is the InChIKey of 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is OYMYNLIKRXBVNP-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H22IN5O4S/c1-20(28)9-3-4-16(20)26-17-12(10-15(21)18(26)27)11-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,10-11,16,22,28H,3-4,9H2,1-2H3,(H,23,24,25)/t16-,20-/m1/s1.

What are the key properties of 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?

4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 555.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 164581667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).