3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane

C43H63F2N9O4S — CID 170586166

About 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane

3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane (PubChem CID 170586166) has the molecular formula C43H63F2N9O4S and a molecular weight of 840.10 g/mol. Its IUPAC name is 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane
• PubChem CID: 170586166
• Molecular Formula: C43H63F2N9O4S
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.47
• IUPAC Name: 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane
• SMILES: CC.CC1CCCC1.O=C1CCC(c2ccc(N3CCN(C4CCN(CCS(=O)N5CCC(Nc6ncc7cc(C(F)F)c(=O)[nH]c7n6)CC5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C35H45F2N9O4S.C6H12.C2H6/c36-31(37)29-21-24-22-38-35(42-32(24)41-34(29)49)39-25-7-13-46(14-8-25)51(50)20-19-43-11-9-27(10-12-43)45-17-15-44(16-18-45)26-3-1-23(2-4-26)28-5-6-30(47)40-33(28)48;1-6-4-2-3-5-6;1-2/h1-4,21-22,25,27-28,31H,5-20H2,(H,40,47,48)(H2,38,39,41,42,49);6H,2-5H2,1H3;1-2H3
• InChIKey: DJGXUXYVBYVYBU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane?

The IUPAC name of 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane (CID 170586166) is 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane.

What is the SMILES notation for 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane?

The canonical SMILES for 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane is CC.CC1CCCC1.O=C1CCC(c2ccc(N3CCN(C4CCN(CCS(=O)N5CCC(Nc6ncc7cc(C(F)F)c(=O)[nH]c7n6)CC5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane?

The InChIKey is DJGXUXYVBYVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N9O4S.C6H12.C2H6/c36-31(37)29-21-24-22-38-35(42-32(24)41-34(29)49)39-25-7-13-46(14-8-25)51(50)20-19-43-11-9-27(10-12-43)45-17-15-44(16-18-45)26-3-1-23(2-4-26)28-5-6-30(47)40-33(28)48;1-6-4-2-3-5-6;1-2/h1-4,21-22,25,27-28,31H,5-20H2,(H,40,47,48)(H2,38,39,41,42,49);6H,2-5H2,1H3;1-2H3.

What are the key properties of 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane?

3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane has a molecular weight of 840.10 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[2-[4-[[6-(difluoromethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylethyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione;ethane;methylcyclopentane is sourced from PubChem (CID 170586166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).