8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C89H90F3N21O11S3 — CID 159831098

IUPAC8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)CC(F)(F)F)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2nccn2S(=O)(=O)c2ccncc2)c1=O.O=c1c(C2CC2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccnn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N7O3S.C29H29F3N6O4S.C29H30N8O4S/c39-30-28(23-6-7-23)18-24-19-33-31(35-25-10-8-21(9-11-25)22-12-15-32-16-13-22)36-29(24)37(30)20-26-14-17-34-38(26)42(40,41)27-4-2-1-3-5-27;1-17(18-4-5-18)24-11-21-13-34-28(36-23-8-6-19(7-9-23)20-3-2-10-33-12-20)37-25(21)38(26(24)39)15-22-14-35-42-27(22)43(40,41)16-29(30,31)32;1-3-41-25-16-22-17-32-29(33-23-6-4-20(5-7-23)21-10-14-35(2)18-21)34-27(22)36(28(25)38)19-26-31-13-15-37(26)42(39,40)24-8-11-30-12-9-24/h1-5,8-11,14,17-19,22-23,32H,6-7,12-13,15-16,20H2,(H,33,35,36);6-9,11,13-14,18,20,33H,1-5,10,12,15-16H2,(H,34,36,37);4-9,11-13,15-17,21H,3,10,14,18-19H2,1-2H3,(H,32,33,34)
InChIKeyNNLWNICWRAMMCM-UHFFFAOYSA-N
MW1783.03 g/mol
LogP12.39
Rot. Bonds26

About 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159831098) has the molecular formula C89H90F3N21O11S3 and a molecular weight of 1783.03 g/mol. Its IUPAC name is 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID159831098
Molecular FormulaC89H90F3N21O11S3
Molecular Weight1783.03 g/mol
Exact Mass1781.62
IUPAC Name8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)CC(F)(F)F)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2nccn2S(=O)(=O)c2ccncc2)c1=O.O=c1c(C2CC2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccnn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N7O3S.C29H29F3N6O4S.C29H30N8O4S/c39-30-28(23-6-7-23)18-24-19-33-31(35-25-10-8-21(9-11-25)22-12-15-32-16-13-22)36-29(24)37(30)20-26-14-17-34-38(26)42(40,41)27-4-2-1-3-5-27;1-17(18-4-5-18)24-11-21-13-34-28(36-23-8-6-19(7-9-23)20-3-2-10-33-12-20)37-25(21)38(26(24)39)15-22-14-35-42-27(22)43(40,41)16-29(30,31)32;1-3-41-25-16-22-17-32-29(33-23-6-4-20(5-7-23)21-10-14-35(2)18-21)34-27(22)36(28(25)38)19-26-31-13-15-37(26)42(39,40)24-8-11-30-12-9-24/h1-5,8-11,14,17-19,22-23,32H,6-7,12-13,15-16,20H2,(H,33,35,36);6-9,11,13-14,18,20,33H,1-5,10,12,15-16H2,(H,34,36,37);4-9,11-13,15-17,21H,3,10,14,18-19H2,1-2H3,(H,32,33,34)
InChIKeyNNLWNICWRAMMCM-UHFFFAOYSA-N
XLogP12.39
TPSA392.94 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.03
LogP ≤ 512.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

8-[[4-(Benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 158673763
8-[[1-(Benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylsulfonylimidazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 157883028
8-[[4-(Benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 158181567
6-(1-Cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[(1-propan-2-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-(4-piperidin-4-ylanilino)-8-[[3-(1,3-thiazol-2-ylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(2-methylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 159944337
6-(1-Cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[(1-propan-2-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-(4-piperidin-4-ylanilino)-8-[[3-(1,3-thiazol-2-ylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(2-methylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(2-methoxyethylsulfonyl)-1,2-oxazol-4-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 161487546

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159831098) is 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)CC(F)(F)F)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2nccn2S(=O)(=O)c2ccncc2)c1=O.O=c1c(C2CC2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccnn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NNLWNICWRAMMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S.C29H29F3N6O4S.C29H30N8O4S/c39-30-28(23-6-7-23)18-24-19-33-31(35-25-10-8-21(9-11-25)22-12-15-32-16-13-22)36-29(24)37(30)20-26-14-17-34-38(26)42(40,41)27-4-2-1-3-5-27;1-17(18-4-5-18)24-11-21-13-34-28(36-23-8-6-19(7-9-23)20-3-2-10-33-12-20)37-25(21)38(26(24)39)15-22-14-35-42-27(22)43(40,41)16-29(30,31)32;1-3-41-25-16-22-17-32-29(33-23-6-4-20(5-7-23)21-10-14-35(2)18-21)34-27(22)36(28(25)38)19-26-31-13-15-37(26)42(39,40)24-8-11-30-12-9-24/h1-5,8-11,14,17-19,22-23,32H,6-7,12-13,15-16,20H2,(H,33,35,36);6-9,11,13-14,18,20,33H,1-5,10,12,15-16H2,(H,34,36,37);4-9,11-13,15-17,21H,3,10,14,18-19H2,1-2H3,(H,32,33,34).
What are the key properties of 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1783.03 g/mol, XLogP of 12.39, 26 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(benzenesulfonyl)pyrazol-3-yl]methyl]-6-cyclopropyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-pyridin-4-ylsulfonylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159831098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).