4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one

C41H50F4N12O8S — CID 167214610

IUPAC4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2c(C3CC[C@@H](n4c(=O)c(OCC(F)F)cc5cnc(NC6CCN(S(C)(=O)=O)CC6)nc54)[C@]3(C)O)nc(NC3CCn4cnnc4C3)nc21
InChIInChI=1S/C41H50F4N12O8S/c1-40(60)11-4-5-28(40)56-34-24(17-27(36(56)59)65-37(44)45)32(50-39(52-34)49-23-8-12-54-20-47-53-31(54)16-23)25-6-7-29(41(25,2)61)57-33-21(15-26(35(57)58)64-19-30(42)43)18-46-38(51-33)48-22-9-13-55(14-10-22)66(3,62)63/h15,17-18,20,22-23,25,28-30,37,60-61H,4-14,16,19H2,1-3H3,(H,46,48,51)(H,49,50,52)/t23?,25?,28-,29-,40-,41-/m1/s1
InChIKeyZPUZTHPOMQCTLS-FNXJAHOUSA-N
MW946.99 g/mol
LogP3.34
Rot. Bonds13

About 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one

4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214610) has the molecular formula C41H50F4N12O8S and a molecular weight of 946.99 g/mol. Its IUPAC name is 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214610
Molecular FormulaC41H50F4N12O8S
Molecular Weight946.99 g/mol
Exact Mass946.35
IUPAC Name4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2c(C3CC[C@@H](n4c(=O)c(OCC(F)F)cc5cnc(NC6CCN(S(C)(=O)=O)CC6)nc54)[C@]3(C)O)nc(NC3CCn4cnnc4C3)nc21
InChIInChI=1S/C41H50F4N12O8S/c1-40(60)11-4-5-28(40)56-34-24(17-27(36(56)59)65-37(44)45)32(50-39(52-34)49-23-8-12-54-20-47-53-31(54)16-23)25-6-7-29(41(25,2)61)57-33-21(15-26(35(57)58)64-19-30(42)43)18-46-38(51-33)48-22-9-13-55(14-10-22)66(3,62)63/h15,17-18,20,22-23,25,28-30,37,60-61H,4-14,16,19H2,1-3H3,(H,46,48,51)(H,49,50,52)/t23?,25?,28-,29-,40-,41-/m1/s1
InChIKeyZPUZTHPOMQCTLS-FNXJAHOUSA-N
XLogP3.34
TPSA246.63 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.99
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

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
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-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167214506
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
CID 174093131
CID 174093131
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
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
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
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
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
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 167214138

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 167214610) is 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one is C[C@@]1(O)CCC[C@H]1n1c(=O)c(OC(F)F)cc2c(C3CC[C@@H](n4c(=O)c(OCC(F)F)cc5cnc(NC6CCN(S(C)(=O)=O)CC6)nc54)[C@]3(C)O)nc(NC3CCn4cnnc4C3)nc21.
What is the InChIKey of 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZPUZTHPOMQCTLS-FNXJAHOUSA-N. The full InChI is InChI=1S/C41H50F4N12O8S/c1-40(60)11-4-5-28(40)56-34-24(17-27(36(56)59)65-37(44)45)32(50-39(52-34)49-23-8-12-54-20-47-53-31(54)16-23)25-6-7-29(41(25,2)61)57-33-21(15-26(35(57)58)64-19-30(42)43)18-46-38(51-33)48-22-9-13-55(14-10-22)66(3,62)63/h15,17-18,20,22-23,25,28-30,37,60-61H,4-14,16,19H2,1-3H3,(H,46,48,51)(H,49,50,52)/t23?,25?,28-,29-,40-,41-/m1/s1.
What are the key properties of 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one?
4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 946.99 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-[6-(2,2-difluoroethoxy)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-hydroxy-2-methylcyclopentyl]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).