2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C99H102F4N20O7S4 — CID 158393591

About 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158393591) has the molecular formula C99H102F4N20O7S4 and a molecular weight of 1888.30 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158393591
• Molecular Formula: C99H102F4N20O7S4
• Molecular Weight: 1888.30 g/mol
• Exact Mass: 1886.71
• IUPAC Name: 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1cccc(Cn2c(=O)c(Nc3cccnc3)cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc32)c1)C(C)C.COCCS(=O)c1ccc(Cn2c(=O)c(-c3ncsc3C)cc3cnc(Nc4ccc(C5CCNC5)cc4)nc32)cc1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccccc2S(C)=O)c1=O
• InChI: InChI=1S/C34H35F3N8O2S.C34H35FN6O2S.C31H32N6O3S2/c1-22(2)48(3,47)27-8-4-6-23(16-27)21-45-31-24(17-29(32(45)46)41-26-7-5-11-39-20-26)19-40-33(43-31)42-25-9-10-30(28(18-25)34(35,36)37)44-14-12-38-13-15-44;1-21-9-5-7-11-27(21)28-15-25-17-36-34(38-26-13-14-30(29(35)16-26)40-18-22(2)37-23(3)19-40)39-32(25)41(33(28)42)20-24-10-6-8-12-31(24)44(4)43;1-20-28(34-19-41-20)27-15-24-17-33-31(35-25-7-5-22(6-8-25)23-11-12-32-16-23)36-29(24)37(30(27)38)18-21-3-9-26(10-4-21)42(39)14-13-40-2/h4-11,16-20,22,38,41H,3,12-15,21H2,1-2H3,(H,40,42,43);5-17,22-23,37H,18-20H2,1-4H3,(H,36,38,39);3-10,15,17,19,23,32H,11-14,16,18H2,1-2H3,(H,33,35,36)/t;22-,23+,44?
• InChIKey: GXGSGELCPZZQNT-GIRSNGRQSA-N
• XLogP: 16.10
• TPSA: 320.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.30
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 158393591) is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1cccc(Cn2c(=O)c(Nc3cccnc3)cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc32)c1)C(C)C.COCCS(=O)c1ccc(Cn2c(=O)c(-c3ncsc3C)cc3cnc(Nc4ccc(C5CCNC5)cc4)nc32)cc1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccccc2S(C)=O)c1=O.

What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GXGSGELCPZZQNT-GIRSNGRQSA-N. The full InChI is InChI=1S/C34H35F3N8O2S.C34H35FN6O2S.C31H32N6O3S2/c1-22(2)48(3,47)27-8-4-6-23(16-27)21-45-31-24(17-29(32(45)46)41-26-7-5-11-39-20-26)19-40-33(43-31)42-25-9-10-30(28(18-25)34(35,36)37)44-14-12-38-13-15-44;1-21-9-5-7-11-27(21)28-15-25-17-36-34(38-26-13-14-30(29(35)16-26)40-18-22(2)37-23(3)19-40)39-32(25)41(33(28)42)20-24-10-6-8-12-31(24)44(4)43;1-20-28(34-19-41-20)27-15-24-17-33-31(35-25-7-5-22(6-8-25)23-11-12-32-16-23)36-29(24)37(30(27)38)18-21-3-9-26(10-4-21)42(39)14-13-40-2/h4-11,16-20,22,38,41H,3,12-15,21H2,1-2H3,(H,40,42,43);5-17,22-23,37H,18-20H2,1-4H3,(H,36,38,39);3-10,15,17,19,23,32H,11-14,16,18H2,1-2H3,(H,33,35,36)/t;22-,23+,44?;.

What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1888.30 g/mol, XLogP of 16.10, 26 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethylsulfinyl)phenyl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158393591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).