2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one

C124H117Cl2F6N25O13S7 — CID 158097288

About 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one

2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158097288) has the molecular formula C124H117Cl2F6N25O13S7 and a molecular weight of 2574.82 g/mol. Its IUPAC name is 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158097288
• Molecular Formula: C124H117Cl2F6N25O13S7
• Molecular Weight: 2574.82 g/mol
• Exact Mass: 2571.66
• IUPAC Name: 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccncc1)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.O=c1c(-c2cccc(S(=O)c3cccs3)c2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2ccccc2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1CC1CCOCC1.O=c1c(-c2nccn2S(=O)(=O)CC(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1nccs1
• InChI: InChI=1S/C34H39N5O6S.C33H28Cl2F3N5O2S.C32H28N6O2S3.C25H22F3N9O3S2/c40-33-30(29-3-1-2-4-31(29)46(41,42)28-12-17-44-18-13-28)19-24-20-36-34(38-32(24)39(33)22-23-10-15-43-16-11-23)37-25-5-7-26(8-6-25)45-27-9-14-35-21-27;1-46(45,24-11-13-39-14-12-24)25-16-27(34)29(28(35)17-25)26-15-22-18-40-32(42-30(22)43(31(26)44)19-33(36,37)38)41-23-9-7-21(8-10-23)20-5-3-2-4-6-20;39-31-27(23-3-1-4-26(16-23)43(40)29-5-2-13-42-29)17-24-19-35-32(37-30(24)38(31)20-28-34-12-14-41-28)36-25-8-6-21(7-9-25)15-22-10-11-33-18-22;26-25(27,28)15-42(39,40)36-11-7-30-21(36)19-13-16-14-32-23(34-20(16)37(22(19)38)24-31-8-12-41-24)33-17-1-3-18(4-2-17)35-9-5-29-6-10-35/h1-8,19-20,23,27-28,35H,9-18,21-22H2,(H,36,37,38);7-18,20H,1-6,19H2,(H,40,41,42);1-9,12-14,16-17,19,22,33H,10-11,15,18,20H2,(H,35,36,37);1-4,7-8,11-14,29H,5-6,9-10,15H2,(H,32,33,34)
• InChIKey: FOVARFCVEXRJRL-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 465.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.82
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

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-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 158097288) is 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccncc1)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.O=c1c(-c2cccc(S(=O)c3cccs3)c2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2ccccc2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1CC1CCOCC1.O=c1c(-c2nccn2S(=O)(=O)CC(F)(F)F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1nccs1.

What is the InChIKey of 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FOVARFCVEXRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6S.C33H28Cl2F3N5O2S.C32H28N6O2S3.C25H22F3N9O3S2/c40-33-30(29-3-1-2-4-31(29)46(41,42)28-12-17-44-18-13-28)19-24-20-36-34(38-32(24)39(33)22-23-10-15-43-16-11-23)37-25-5-7-26(8-6-25)45-27-9-14-35-21-27;1-46(45,24-11-13-39-14-12-24)25-16-27(34)29(28(35)17-25)26-15-22-18-40-32(42-30(22)43(31(26)44)19-33(36,37)38)41-23-9-7-21(8-10-23)20-5-3-2-4-6-20;39-31-27(23-3-1-4-26(16-23)43(40)29-5-2-13-42-29)17-24-19-35-32(37-30(24)38(31)20-28-34-12-14-41-28)36-25-8-6-21(7-9-25)15-22-10-11-33-18-22;26-25(27,28)15-42(39,40)36-11-7-30-21(36)19-13-16-14-32-23(34-20(16)37(22(19)38)24-31-8-12-41-24)33-17-1-3-18(4-2-17)35-9-5-29-6-10-35/h1-8,19-20,23,27-28,35H,9-18,21-22H2,(H,36,37,38);7-18,20H,1-6,19H2,(H,40,41,42);1-9,12-14,16-17,19,22,33H,10-11,15,18,20H2,(H,35,36,37);1-4,7-8,11-14,29H,5-6,9-10,15H2,(H,32,33,34).

What are the key properties of 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one?

2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2574.82 g/mol, XLogP of 22.05, 32 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexylanilino)-6-[2,6-dichloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-(oxan-4-ylmethyl)-6-[2-(oxan-4-ylsulfonyl)phenyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)-6-[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(pyrrolidin-3-ylmethyl)anilino]-8-(1,3-thiazol-2-ylmethyl)-6-(3-thiophen-2-ylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158097288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).