6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C25H30F2N6O6S — CID 167214431

IUPAC6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Nc3ncc4cc(OC(F)F)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)CC2)cn1
InChIInChI=1S/C25H30F2N6O6S/c1-25(35)9-3-4-19(25)33-21-15(12-18(22(33)34)39-23(26)27)13-29-24(31-21)30-16-7-10-32(11-8-16)40(36,37)17-5-6-20(38-2)28-14-17/h5-6,12-14,16,19,23,35H,3-4,7-11H2,1-2H3,(H,29,30,31)/t19-,25-/m1/s1
InChIKeyQNIDAWCTMKXJKZ-KBMIEXCESA-N
MW580.61 g/mol
LogP2.54
Rot. Bonds8

About 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214431) has the molecular formula C25H30F2N6O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214431
Molecular FormulaC25H30F2N6O6S
Molecular Weight580.61 g/mol
Exact Mass580.19
IUPAC Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Nc3ncc4cc(OC(F)F)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)CC2)cn1
InChIInChI=1S/C25H30F2N6O6S/c1-25(35)9-3-4-19(25)33-21-15(12-18(22(33)34)39-23(26)27)13-29-24(31-21)30-16-7-10-32(11-8-16)40(36,37)17-5-6-20(38-2)28-14-17/h5-6,12-14,16,19,23,35H,3-4,7-11H2,1-2H3,(H,29,30,31)/t19-,25-/m1/s1
InChIKeyQNIDAWCTMKXJKZ-KBMIEXCESA-N
XLogP2.54
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 167214431) is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is COc1ccc(S(=O)(=O)N2CCC(Nc3ncc4cc(OC(F)F)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)CC2)cn1.
What is the InChIKey of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QNIDAWCTMKXJKZ-KBMIEXCESA-N. The full InChI is InChI=1S/C25H30F2N6O6S/c1-25(35)9-3-4-19(25)33-21-15(12-18(22(33)34)39-23(26)27)13-29-24(31-21)30-16-7-10-32(11-8-16)40(36,37)17-5-6-20(38-2)28-14-17/h5-6,12-14,16,19,23,35H,3-4,7-11H2,1-2H3,(H,29,30,31)/t19-,25-/m1/s1.
What are the key properties of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 580.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).