6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

C143H147Cl4F6N31O10S — CID 157100672

About 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate

6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (PubChem CID 157100672) has the molecular formula C143H147Cl4F6N31O10S and a molecular weight of 2747.82 g/mol. Its IUPAC name is 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate.

Molecular Properties

• Compound Name: 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• PubChem CID: 157100672
• Molecular Formula: C143H147Cl4F6N31O10S
• Molecular Weight: 2747.82 g/mol
• Exact Mass: 2744.03
• IUPAC Name: 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
• SMILES: CN(c1ccc(Nc2ncc3cc(-c4ccc(-c5cnccn5)cc4Cl)c(=O)n(CC(=O)N4CCCC4)c3n2)cc1)C1CCNCC1.CN(c1ccc(Nc2ncc3cc(-c4ncc(-c5cccnc5)cc4Cl)c(=O)n(CCN4CCOCC4)c3n2)cc1)C1CCCNC1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(-c6cccn6C)cc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.CSN(C)CCn1c(=O)c(-c2ccc(-c3ccncc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21.O.O
• InChI: InChI=1S/C38H33Cl2F3N6O2.C35H38ClN9O2.C35H36ClN9O2.C35H36F3N7O2S.2H2O/c1-47-16-13-28(14-17-47)51-27-11-9-26(10-12-27)45-37-44-21-25-18-29(34-31(39)19-24(20-32(34)40)33-8-5-15-48(33)2)36(50)49(35(25)46-37)22-23-6-3-4-7-30(23)38(41,42)43;1-43(29-5-3-11-38-23-29)28-8-6-27(7-9-28)41-35-40-22-26-18-30(32-31(36)19-25(21-39-32)24-4-2-10-37-20-24)34(46)45(33(26)42-35)13-12-44-14-16-47-17-15-44;1-43(27-10-12-37-13-11-27)26-7-5-25(6-8-26)41-35-40-20-24-18-29(28-9-4-23(19-30(28)36)31-21-38-14-15-39-31)34(47)45(33(24)42-35)22-32(46)44-16-2-3-17-44;1-43-16-4-5-28(22-43)47-27-9-7-26(8-10-27)41-34-40-21-25-19-30(33(46)45(32(25)42-34)18-17-44(2)48-3)29-11-6-24(20-31(29)35(36,37)38)23-12-14-39-15-13-23;;/h3-12,15,18-21,28H,13-14,16-17,22H2,1-2H3,(H,44,45,46);2,4,6-10,18-22,29,38H,3,5,11-17,23H2,1H3,(H,40,41,42);4-9,14-15,18-21,27,37H,2-3,10-13,16-17,22H2,1H3,(H,40,41,42);6-15,19-21,28H,4-5,16-18,22H2,1-3H3,(H,40,41,42);2*1H2
• InChIKey: LMHPUGCHGKPYAF-UHFFFAOYSA-N
• XLogP: 24.33
• TPSA: 463.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2747.82
LogP ≤ 5	24.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

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-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The IUPAC name of 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate (CID 157100672) is 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate.

What is the SMILES notation for 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The canonical SMILES for 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is CN(c1ccc(Nc2ncc3cc(-c4ccc(-c5cnccn5)cc4Cl)c(=O)n(CC(=O)N4CCCC4)c3n2)cc1)C1CCNCC1.CN(c1ccc(Nc2ncc3cc(-c4ncc(-c5cccnc5)cc4Cl)c(=O)n(CCN4CCOCC4)c3n2)cc1)C1CCCNC1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(-c6cccn6C)cc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.CSN(C)CCn1c(=O)c(-c2ccc(-c3ccncc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21.O.O.

What is the InChIKey of 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The InChIKey is LMHPUGCHGKPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2F3N6O2.C35H38ClN9O2.C35H36ClN9O2.C35H36F3N7O2S.2H2O/c1-47-16-13-28(14-17-47)51-27-11-9-26(10-12-27)45-37-44-21-25-18-29(34-31(39)19-24(20-32(34)40)33-8-5-15-48(33)2)36(50)49(35(25)46-37)22-23-6-3-4-7-30(23)38(41,42)43;1-43(29-5-3-11-38-23-29)28-8-6-27(7-9-28)41-35-40-22-26-18-30(32-31(36)19-25(21-39-32)24-4-2-10-37-20-24)34(46)45(33(26)42-35)13-12-44-14-16-47-17-15-44;1-43(27-10-12-37-13-11-27)26-7-5-25(6-8-26)41-35-40-20-24-18-29(28-9-4-23(19-30(28)36)31-21-38-14-15-39-31)34(47)45(33(24)42-35)22-32(46)44-16-2-3-17-44;1-43-16-4-5-28(22-43)47-27-9-7-26(8-10-27)41-34-40-21-25-19-30(33(46)45(32(25)42-34)18-17-44(2)48-3)29-11-6-24(20-31(29)35(36,37)38)23-12-14-39-15-13-23;;/h3-12,15,18-21,28H,13-14,16-17,22H2,1-2H3,(H,44,45,46);2,4,6-10,18-22,29,38H,3,5,11-17,23H2,1H3,(H,40,41,42);4-9,14-15,18-21,27,37H,2-3,10-13,16-17,22H2,1H3,(H,40,41,42);6-15,19-21,28H,4-5,16-18,22H2,1-3H3,(H,40,41,42);2*1H2.

What are the key properties of 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate?

6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate has a molecular weight of 2747.82 g/mol, XLogP of 24.33, 35 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate is sourced from PubChem (CID 157100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).