8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C95H98FN25O11S5 — CID 157300889

About 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157300889) has the molecular formula C95H98FN25O11S5 and a molecular weight of 1945.33 g/mol. Its IUPAC name is 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157300889
• Molecular Formula: C95H98FN25O11S5
• Molecular Weight: 1945.33 g/mol
• Exact Mass: 1943.65
• IUPAC Name: 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN(C)CCS(=O)(=O)n1ccnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccnn2S(=O)(=O)C2CCCC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cnoc2S(=O)(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C34H37N7O4S.C31H27FN8O4S2.C30H34N10O3S2/c1-23-7-3-6-10-30(23)31-19-24-20-35-34(37-25-11-13-27(14-12-25)45-28-16-18-39(2)22-28)38-32(24)40(33(31)42)21-26-15-17-36-41(26)46(43,44)29-8-4-5-9-29;1-19-27(35-18-45-19)24-13-20-15-34-31(37-22-7-8-26(25(32)14-22)39-11-9-33-10-12-39)38-28(20)40(29(24)41)17-21-16-36-44-30(21)46(42,43)23-5-3-2-4-6-23;1-38(2)13-15-45(42,43)40-12-10-33-27(40)20-39-28-22(16-25(29(39)41)35-24-4-3-9-31-18-24)17-34-30(37-28)36-23-7-5-21(6-8-23)26-19-32-11-14-44-26/h3,6-7,10-15,17,19-20,28-29H,4-5,8-9,16,18,21-22H2,1-2H3,(H,35,37,38);2-8,13-16,18,33H,9-12,17H2,1H3,(H,34,37,38);3-10,12,16-18,26,32,35H,11,13-15,19-20H2,1-2H3,(H,34,36,37)
• InChIKey: BBWRGSQSSBEOSE-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 424.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.33
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

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-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 157300889) is 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CN(C)CCS(=O)(=O)n1ccnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2ccnn2S(=O)(=O)C2CCCC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cnoc2S(=O)(=O)c2ccccc2)c1=O.

What is the InChIKey of 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BBWRGSQSSBEOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4S.C31H27FN8O4S2.C30H34N10O3S2/c1-23-7-3-6-10-30(23)31-19-24-20-35-34(37-25-11-13-27(14-12-25)45-28-16-18-39(2)22-28)38-32(24)40(33(31)42)21-26-15-17-36-41(26)46(43,44)29-8-4-5-9-29;1-19-27(35-18-45-19)24-13-20-15-34-31(37-22-7-8-26(25(32)14-22)39-11-9-33-10-12-39)38-28(20)40(29(24)41)17-21-16-36-44-30(21)46(42,43)23-5-3-2-4-6-23;1-38(2)13-15-45(42,43)40-12-10-33-27(40)20-39-28-22(16-25(29(39)41)35-24-4-3-9-31-18-24)17-34-30(37-28)36-23-7-5-21(6-8-23)26-19-32-11-14-44-26/h3,6-7,10-15,17,19-20,28-29H,4-5,8-9,16,18,21-22H2,1-2H3,(H,35,37,38);2-8,13-16,18,33H,9-12,17H2,1H3,(H,34,37,38);3-10,12,16-18,26,32,35H,11,13-15,19-20H2,1-2H3,(H,34,36,37).

What are the key properties of 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1945.33 g/mol, XLogP of 12.38, 28 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-(benzenesulfonyl)-1,2-oxazol-4-yl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157300889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).