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

C25H27IN6O4S — CID 164581640

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

4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 164581640) has the molecular formula C25H27IN6O4S and a molecular weight of 634.50 g/mol. Its IUPAC name is 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 164581640
• Molecular Formula: C25H27IN6O4S
• Molecular Weight: 634.50 g/mol
• Exact Mass: 634.09
• IUPAC Name: 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: C[C@@]1(O)CCC[C@H]1n1c(=O)c(I)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc21
• InChI: InChI=1S/C25H27IN6O4S/c1-25(34)10-2-3-21(25)32-22-17(13-20(26)23(32)33)15-28-24(30-22)29-18-8-11-31(12-9-18)37(35,36)19-6-4-16(14-27)5-7-19/h4-7,13,15,18,21,34H,2-3,8-12H2,1H3,(H,28,29,30)/t21-,25-/m1/s1
• InChIKey: OQYGETGAOFUBQJ-PXDATVDWSA-N
• XLogP: 3.01
• TPSA: 141.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 164581640) is 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

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

The canonical SMILES for 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is C[C@@]1(O)CCC[C@H]1n1c(=O)c(I)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc21.

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

The InChIKey is OQYGETGAOFUBQJ-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27IN6O4S/c1-25(34)10-2-3-21(25)32-22-17(13-20(26)23(32)33)15-28-24(30-22)29-18-8-11-31(12-9-18)37(35,36)19-6-4-16(14-27)5-7-19/h4-7,13,15,18,21,34H,2-3,8-12H2,1H3,(H,28,29,30)/t21-,25-/m1/s1.

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

4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 634.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 164581640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).