6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate

C164H177Cl3F3N31O12S2 — CID 157180831

About 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate (PubChem CID 157180831) has the molecular formula C164H177Cl3F3N31O12S2 and a molecular weight of 3001.91 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate
• PubChem CID: 157180831
• Molecular Formula: C164H177Cl3F3N31O12S2
• Molecular Weight: 3001.91 g/mol
• Exact Mass: 2998.27
• IUPAC Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate
• SMILES: CCn1c(=O)c(-c2c(Cl)cc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.CS(=O)N1CCC(n2c(=O)c(-c3ccc(C4CCCN4)cc3C(F)(F)F)cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc32)CC1.CSN(C)CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(-c2cocn2)c1.O.O.O.O=c1c(-c2ccccc2-c2ccncc2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc2n1CC1CC1
• InChI: InChI=1S/C36H41F3N6O2S.C34H36N6O3.C33H32N6O.C31H33Cl2N5O.C30H29ClN8O2S.3H2O/c1-48(47)44-18-15-28(16-19-44)45-33-26(22-41-35(43-33)42-27-12-9-24(10-13-27)23-6-3-2-4-7-23)20-30(34(45)46)29-14-11-25(32-8-5-17-40-32)21-31(29)36(37,38)39;1-23-6-11-28(29(18-23)31-21-43-22-36-31)30-19-26-20-35-34(37-27-9-7-25(8-10-27)24-4-2-3-5-24)38-32(26)40(33(30)41)13-12-39-14-16-42-17-15-39;40-32-30(29-4-2-1-3-28(29)25-12-15-34-16-13-25)18-26-20-36-33(38-31(26)39(32)21-23-5-6-23)37-27-9-7-22(8-10-27)17-24-11-14-35-19-24;1-3-38-29-23(14-25(30(38)39)28-26(32)15-22(16-27(28)33)19-6-4-5-7-19)17-34-31(36-29)35-24-10-8-20(9-11-24)21-12-13-37(2)18-21;1-38(42-2)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-41-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20;;;/h9-14,20-23,28,32,40H,2-8,15-19H2,1H3,(H,41,42,43);6-11,18-22,24H,2-5,12-17H2,1H3,(H,35,37,38);1-4,7-10,12-13,15-16,18,20,23-24,35H,5-6,11,14,17,19,21H2,(H,36,37,38);8-11,14-17,19,21H,3-7,12-13,18H2,1-2H3,(H,34,35,36);3-9,15-18,32H,10-14H2,1-2H3,(H,33,35,36);3*1H2
• InChIKey: SXPMPGOECOLRGX-UHFFFAOYSA-N
• XLogP: 30.23
• TPSA: 546.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3001.91
LogP ≤ 5	30.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate (CID 157180831) is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate.

What is the SMILES notation for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The canonical SMILES for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate is CCn1c(=O)c(-c2c(Cl)cc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.CS(=O)N1CCC(n2c(=O)c(-c3ccc(C4CCCN4)cc3C(F)(F)F)cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc32)CC1.CSN(C)CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCCC5)cc4)nc3n(CCN3CCOCC3)c2=O)c(-c2cocn2)c1.O.O.O.O=c1c(-c2ccccc2-c2ccncc2)cc2cnc(Nc3ccc(CC4CCNC4)cc3)nc2n1CC1CC1.

What is the InChIKey of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The InChIKey is SXPMPGOECOLRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O2S.C34H36N6O3.C33H32N6O.C31H33Cl2N5O.C30H29ClN8O2S.3H2O/c1-48(47)44-18-15-28(16-19-44)45-33-26(22-41-35(43-33)42-27-12-9-24(10-13-27)23-6-3-2-4-7-23)20-30(34(45)46)29-14-11-25(32-8-5-17-40-32)21-31(29)36(37,38)39;1-23-6-11-28(29(18-23)31-21-43-22-36-31)30-19-26-20-35-34(37-27-9-7-25(8-10-27)24-4-2-3-5-24)38-32(26)40(33(30)41)13-12-39-14-16-42-17-15-39;40-32-30(29-4-2-1-3-28(29)25-12-15-34-16-13-25)18-26-20-36-33(38-31(26)39(32)21-23-5-6-23)37-27-9-7-22(8-10-27)17-24-11-14-35-19-24;1-3-38-29-23(14-25(30(38)39)28-26(32)15-22(16-27(28)33)19-6-4-5-7-19)17-34-31(36-29)35-24-10-8-20(9-11-24)21-12-13-37(2)18-21;1-38(42-2)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-41-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20;;;/h9-14,20-23,28,32,40H,2-8,15-19H2,1H3,(H,41,42,43);6-11,18-22,24H,2-5,12-17H2,1H3,(H,35,37,38);1-4,7-10,12-13,15-16,18,20,23-24,35H,5-6,11,14,17,19,21H2,(H,36,37,38);8-11,14-17,19,21H,3-7,12-13,18H2,1-2H3,(H,34,35,36);3-9,15-18,32H,10-14H2,1-2H3,(H,33,35,36);3*1H2.

What are the key properties of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate?

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate has a molecular weight of 3001.91 g/mol, XLogP of 30.23, 38 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclohexylanilino)-8-(1-methylsulfinylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(4-cyclopentylanilino)-6-[4-methyl-2-(1,3-oxazol-4-yl)phenyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(2-pyridin-4-ylphenyl)-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;trihydrate is sourced from PubChem (CID 157180831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).