3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H47F2N9O6S — CID 164557327

About 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164557327) has the molecular formula C42H47F2N9O6S and a molecular weight of 843.96 g/mol. Its IUPAC name is 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164557327
• Molecular Formula: C42H47F2N9O6S
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.33
• IUPAC Name: 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc8cc(C(F)F)c(=O)n(C9CCCC9)c8n7)CC6)c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H47F2N9O6S/c43-37(44)34-22-27-23-45-42(48-38(27)53(41(34)57)30-5-1-2-6-30)46-29-12-14-51(15-13-29)60(58,59)32-7-3-4-26(20-32)24-49-16-18-50(19-17-49)31-8-9-33-28(21-31)25-52(40(33)56)35-10-11-36(54)47-39(35)55/h3-4,7-9,20-23,29-30,35,37H,1-2,5-6,10-19,24-25H2,(H,45,46,48)(H,47,54,55)
• InChIKey: UOLUGIPSNNDNEM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 170.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164557327) is 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc8cc(C(F)F)c(=O)n(C9CCCC9)c8n7)CC6)c5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UOLUGIPSNNDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N9O6S/c43-37(44)34-22-27-23-45-42(48-38(27)53(41(34)57)30-5-1-2-6-30)46-29-12-14-51(15-13-29)60(58,59)32-7-3-4-26(20-32)24-49-16-18-50(19-17-49)31-8-9-33-28(21-31)25-52(40(33)56)35-10-11-36(54)47-39(35)55/h3-4,7-9,20-23,29-30,35,37H,1-2,5-6,10-19,24-25H2,(H,45,46,48)(H,47,54,55).

What are the key properties of 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 843.96 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).