3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C36H46F2N8O6S — CID 176885959

About 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 176885959) has the molecular formula C36H46F2N8O6S and a molecular weight of 756.88 g/mol. Its IUPAC name is 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 176885959
• Molecular Formula: C36H46F2N8O6S
• Molecular Weight: 756.88 g/mol
• Exact Mass: 756.32
• IUPAC Name: 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)CCN4CCN(c5cccc(C6CCC(=O)NC6=O)c5)CC4)CC3)nc21
• InChI: InChI=1S/C36H46F2N8O6S/c1-36(50)11-3-6-29(36)46-32-24(21-28(31(37)38)34(46)49)22-39-35(42-32)40-25-9-12-45(13-10-25)53(51,52)19-18-43-14-16-44(17-15-43)26-5-2-4-23(20-26)27-7-8-30(47)41-33(27)48/h2,4-5,20-22,25,27,29,31,50H,3,6-19H2,1H3,(H,39,40,42)(H,41,47,48)/t27?,29-,36-/m1/s1
• InChIKey: OOGFGJDSFSEDJN-ZXCUKOFPSA-N
• XLogP: 2.75
• TPSA: 170.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.88
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 176885959) is 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)CCN4CCN(c5cccc(C6CCC(=O)NC6=O)c5)CC4)CC3)nc21.

What is the InChIKey of 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is OOGFGJDSFSEDJN-ZXCUKOFPSA-N. The full InChI is InChI=1S/C36H46F2N8O6S/c1-36(50)11-3-6-29(36)46-32-24(21-28(31(37)38)34(46)49)22-39-35(42-32)40-25-9-12-45(13-10-25)53(51,52)19-18-43-14-16-44(17-15-43)26-5-2-4-23(20-26)27-7-8-30(47)41-33(27)48/h2,4-5,20-22,25,27,29,31,50H,3,6-19H2,1H3,(H,39,40,42)(H,41,47,48)/t27?,29-,36-/m1/s1.

What are the key properties of 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 756.88 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176885959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).