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

C33H40F2N6O7S — CID 170324976

IUPAC3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione
SMILESCC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)CCCOc4ccc(C5CCC(=O)NC5=O)cc4)CC3)nc21
InChIInChI=1S/C33H40F2N6O7S/c1-33(45)13-2-4-26(33)41-29-21(18-25(28(34)35)31(41)44)19-36-32(39-29)37-22-11-14-40(15-12-22)49(46,47)17-3-16-48-23-7-5-20(6-8-23)24-9-10-27(42)38-30(24)43/h5-8,18-19,22,24,26,28,45H,2-4,9-17H2,1H3,(H,36,37,39)(H,38,42,43)
InChIKeyNKMNMVNDSVKUSD-UHFFFAOYSA-N
MW702.78 g/mol
LogP3.40
Rot. Bonds11

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

3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione (PubChem CID 170324976) has the molecular formula C33H40F2N6O7S and a molecular weight of 702.78 g/mol. Its IUPAC name is 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione
PubChem CID170324976
Molecular FormulaC33H40F2N6O7S
Molecular Weight702.78 g/mol
Exact Mass702.26
IUPAC Name3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione
SMILESCC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)CCCOc4ccc(C5CCC(=O)NC5=O)cc4)CC3)nc21
InChIInChI=1S/C33H40F2N6O7S/c1-33(45)13-2-4-26(33)41-29-21(18-25(28(34)35)31(41)44)19-36-32(39-29)37-22-11-14-40(15-12-22)49(46,47)17-3-16-48-23-7-5-20(6-8-23)24-9-10-27(42)38-30(24)43/h5-8,18-19,22,24,26,28,45H,2-4,9-17H2,1H3,(H,36,37,39)(H,38,42,43)
InChIKeyNKMNMVNDSVKUSD-UHFFFAOYSA-N
XLogP3.40
TPSA172.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione
CID 176886063
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
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
2-[[1-[(E)-but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 166904025
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253076
2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 134253078
6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009361
CID 174093131
CID 174093131
6-(difluoromethoxy)-2-[[1-(4-fluorocyclohexyl)sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214413
6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164925588
2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214409
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 167214443

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione (CID 170324976) is 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione is CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)CCCOc4ccc(C5CCC(=O)NC5=O)cc4)CC3)nc21.
What is the InChIKey of 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione?
The InChIKey is NKMNMVNDSVKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O7S/c1-33(45)13-2-4-26(33)41-29-21(18-25(28(34)35)31(41)44)19-36-32(39-29)37-22-11-14-40(15-12-22)49(46,47)17-3-16-48-23-7-5-20(6-8-23)24-9-10-27(42)38-30(24)43/h5-8,18-19,22,24,26,28,45H,2-4,9-17H2,1H3,(H,36,37,39)(H,38,42,43).
What are the key properties of 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione?
3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione has a molecular weight of 702.78 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[[6-(difluoromethyl)-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropoxy]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170324976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).