8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C96H88F6N24O9S5 — CID 159803324

About 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159803324) has the molecular formula C96H88F6N24O9S5 and a molecular weight of 1996.24 g/mol. Its IUPAC name is 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159803324
• Molecular Formula: C96H88F6N24O9S5
• Molecular Weight: 1996.24 g/mol
• Exact Mass: 1994.57
• IUPAC Name: 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(F)(F)CS(=O)(=O)c1ocnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ocnc2S(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2nccs2)c1=O
• InChI: InChI=1S/C35H33FN8O3S.C31H27N7O2S3.C30H28F5N9O4S/c1-21-6-4-5-7-27(21)28-14-24-16-38-35(41-25-8-9-30(29(36)15-25)43-17-22(2)40-23(3)18-43)42-32(24)44(34(28)45)19-31-33(39-20-47-31)48(46)26-10-12-37-13-11-26;1-19-27(35-18-42-19)25-14-23-16-34-30(36-24-8-6-20(7-9-24)21-10-11-32-15-21)37-28(23)38(29(25)39)17-22-4-2-3-5-26(22)43(40)31-33-12-13-41-31;1-29(31,32)16-49(46,47)27-23(39-17-48-27)15-44-25-18(11-22(26(44)45)40-20-3-2-6-37-14-20)13-38-28(42-25)41-19-4-5-24(21(12-19)30(33,34)35)43-9-7-36-8-10-43/h4-16,20,22-23,40H,17-19H2,1-3H3,(H,38,41,42);2-9,12-14,16,18,21,32H,10-11,15,17H2,1H3,(H,34,36,37);2-6,11-14,17,36,40H,7-10,15-16H2,1H3,(H,38,41,42)/t22-,23+,48?
• InChIKey: NKBLNEBAGLDVMP-CEDDVWSGSA-N
• XLogP: 15.72
• TPSA: 405.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.24
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159803324) is 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC(F)(F)CS(=O)(=O)c1ocnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ocnc2S(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2nccs2)c1=O.

What is the InChIKey of 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NKBLNEBAGLDVMP-CEDDVWSGSA-N. The full InChI is InChI=1S/C35H33FN8O3S.C31H27N7O2S3.C30H28F5N9O4S/c1-21-6-4-5-7-27(21)28-14-24-16-38-35(41-25-8-9-30(29(36)15-25)43-17-22(2)40-23(3)18-43)42-32(24)44(34(28)45)19-31-33(39-20-47-31)48(46)26-10-12-37-13-11-26;1-19-27(35-18-42-19)25-14-23-16-34-30(36-24-8-6-20(7-9-24)21-10-11-32-15-21)37-28(23)38(29(25)39)17-22-4-2-3-5-26(22)43(40)31-33-12-13-41-31;1-29(31,32)16-49(46,47)27-23(39-17-48-27)15-44-25-18(11-22(26(44)45)40-20-3-2-6-37-14-20)13-38-28(42-25)41-19-4-5-24(21(12-19)30(33,34)35)43-9-7-36-8-10-43/h4-16,20,22-23,40H,17-19H2,1-3H3,(H,38,41,42);2-9,12-14,16,18,21,32H,10-11,15,17H2,1H3,(H,34,36,37);2-6,11-14,17,36,40H,7-10,15-16H2,1H3,(H,38,41,42)/t22-,23+,48?;;.

What are the key properties of 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1996.24 g/mol, XLogP of 15.72, 26 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-(2,2-difluoropropylsulfonyl)-1,3-oxazol-4-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(4-pyridin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159803324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).