6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate

C165H183Cl3F6N32O12S5 — CID 159685906

IUPAC6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate
SMILESCCn1c(=O)c(-c2ncc(C3CCOCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6nncs6)cc5Cl)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)CC1.CN1CCCC1c1cc(Cl)ccc1-c1cc2cnc(Nc3ccc(C4CCCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CSN(C)CCn1c(=O)c(-c2nc(C3CCN(C)C3)sc2C)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(CC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1.O.O.O
InChIInChI=1S/C37H35ClF3N5O2.C34H34F3N5OS.C33H35ClN8O2S2.C31H35ClN6O2.C30H38N8O2S2.3H2O/c1-45-17-6-9-32(45)29-20-26(38)13-16-28(29)30-19-25-21-42-36(43-27-14-11-23(12-15-27)33-10-4-5-18-48-33)44-34(25)46(35(30)47)22-24-7-2-3-8-31(24)37(39,40)41;1-20(2)42-31-25(19-39-33(41-31)40-26-10-7-22(8-11-26)15-23-5-4-14-38-18-23)16-28(32(42)43)27-12-9-24(17-29(27)34(35,36)37)30-13-6-21(3)44-30;1-40-13-9-22(10-14-40)21-3-6-25(7-4-21)37-33-35-19-24-17-28(27-8-5-23(18-29(27)34)31-39-36-20-45-31)32(43)42(30(24)38-33)26-11-15-41(16-12-26)46(2)44;1-3-38-29-24(15-26(30(38)39)28-27(32)16-23(17-33-28)21-10-13-40-14-11-21)18-34-31(36-29)35-25-8-6-20(7-9-25)22-5-4-12-37(2)19-22;1-19-26(34-28(42-19)20-10-12-36(2)18-20)25-15-21-16-32-30(35-27(21)38(29(25)39)14-13-37(3)41-4)33-22-5-7-23(8-6-22)40-24-9-11-31-17-24;;;/h2-3,7-8,11-16,19-21,32-33H,4-6,9-10,17-18,22H2,1H3,(H,42,43,44);6-13,16-17,19-20,23,38H,4-5,14-15,18H2,1-3H3,(H,39,40,41);3-8,17-20,22,26H,9-16H2,1-2H3,(H,35,37,38);6-9,15-18,21-22H,3-5,10-14,19H2,1-2H3,(H,34,35,36);5-8,15-16,20,24,31H,9-14,17-18H2,1-4H3,(H,32,33,35);3*1H2
InChIKeyGHAJQENZEAOTED-UHFFFAOYSA-N
MW3187.17 g/mol
LogP31.26
Rot. Bonds37

About 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate

6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate (PubChem CID 159685906) has the molecular formula C165H183Cl3F6N32O12S5 and a molecular weight of 3187.17 g/mol. Its IUPAC name is 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate.

Molecular Properties

Compound Name6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate
PubChem CID159685906
Molecular FormulaC165H183Cl3F6N32O12S5
Molecular Weight3187.17 g/mol
Exact Mass3183.23
IUPAC Name6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate
SMILESCCn1c(=O)c(-c2ncc(C3CCOCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6nncs6)cc5Cl)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)CC1.CN1CCCC1c1cc(Cl)ccc1-c1cc2cnc(Nc3ccc(C4CCCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CSN(C)CCn1c(=O)c(-c2nc(C3CCN(C)C3)sc2C)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(CC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1.O.O.O
InChIInChI=1S/C37H35ClF3N5O2.C34H34F3N5OS.C33H35ClN8O2S2.C31H35ClN6O2.C30H38N8O2S2.3H2O/c1-45-17-6-9-32(45)29-20-26(38)13-16-28(29)30-19-25-21-42-36(43-27-14-11-23(12-15-27)33-10-4-5-18-48-33)44-34(25)46(35(30)47)22-24-7-2-3-8-31(24)37(39,40)41;1-20(2)42-31-25(19-39-33(41-31)40-26-10-7-22(8-11-26)15-23-5-4-14-38-18-23)16-28(32(42)43)27-12-9-24(17-29(27)34(35,36)37)30-13-6-21(3)44-30;1-40-13-9-22(10-14-40)21-3-6-25(7-4-21)37-33-35-19-24-17-28(27-8-5-23(18-29(27)34)31-39-36-20-45-31)32(43)42(30(24)38-33)26-11-15-41(16-12-26)46(2)44;1-3-38-29-24(15-26(30(38)39)28-27(32)16-23(17-33-28)21-10-13-40-14-11-21)18-34-31(36-29)35-25-8-6-20(7-9-25)22-5-4-12-37(2)19-22;1-19-26(34-28(42-19)20-10-12-36(2)18-20)25-15-21-16-32-30(35-27(21)38(29(25)39)14-13-37(3)41-4)33-22-5-7-23(8-6-22)40-24-9-11-31-17-24;;;/h2-3,7-8,11-16,19-21,32-33H,4-6,9-10,17-18,22H2,1H3,(H,42,43,44);6-13,16-17,19-20,23,38H,4-5,14-15,18H2,1-3H3,(H,39,40,41);3-8,17-20,22,26H,9-16H2,1-2H3,(H,35,37,38);6-9,15-18,21-22H,3-5,10-14,19H2,1-2H3,(H,34,35,36);5-8,15-16,20,24,31H,9-14,17-18H2,1-4H3,(H,32,33,35);3*1H2
InChIKeyGHAJQENZEAOTED-UHFFFAOYSA-N
XLogP31.26
TPSA533.37 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds37
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003187.17
LogP ≤ 531.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate?
The IUPAC name of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate (CID 159685906) is 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate.
What is the SMILES notation for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate?
The canonical SMILES for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate is CCn1c(=O)c(-c2ncc(C3CCOCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6nncs6)cc5Cl)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)CC1.CN1CCCC1c1cc(Cl)ccc1-c1cc2cnc(Nc3ccc(C4CCCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CSN(C)CCn1c(=O)c(-c2nc(C3CCN(C)C3)sc2C)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(CC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1.O.O.O.
What is the InChIKey of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate?
The InChIKey is GHAJQENZEAOTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF3N5O2.C34H34F3N5OS.C33H35ClN8O2S2.C31H35ClN6O2.C30H38N8O2S2.3H2O/c1-45-17-6-9-32(45)29-20-26(38)13-16-28(29)30-19-25-21-42-36(43-27-14-11-23(12-15-27)33-10-4-5-18-48-33)44-34(25)46(35(30)47)22-24-7-2-3-8-31(24)37(39,40)41;1-20(2)42-31-25(19-39-33(41-31)40-26-10-7-22(8-11-26)15-23-5-4-14-38-18-23)16-28(32(42)43)27-12-9-24(17-29(27)34(35,36)37)30-13-6-21(3)44-30;1-40-13-9-22(10-14-40)21-3-6-25(7-4-21)37-33-35-19-24-17-28(27-8-5-23(18-29(27)34)31-39-36-20-45-31)32(43)42(30(24)38-33)26-11-15-41(16-12-26)46(2)44;1-3-38-29-24(15-26(30(38)39)28-27(32)16-23(17-33-28)21-10-13-40-14-11-21)18-34-31(36-29)35-25-8-6-20(7-9-25)22-5-4-12-37(2)19-22;1-19-26(34-28(42-19)20-10-12-36(2)18-20)25-15-21-16-32-30(35-27(21)38(29(25)39)14-13-37(3)41-4)33-22-5-7-23(8-6-22)40-24-9-11-31-17-24;;;/h2-3,7-8,11-16,19-21,32-33H,4-6,9-10,17-18,22H2,1H3,(H,42,43,44);6-13,16-17,19-20,23,38H,4-5,14-15,18H2,1-3H3,(H,39,40,41);3-8,17-20,22,26H,9-16H2,1-2H3,(H,35,37,38);6-9,15-18,21-22H,3-5,10-14,19H2,1-2H3,(H,34,35,36);5-8,15-16,20,24,31H,9-14,17-18H2,1-4H3,(H,32,33,35);3*1H2.
What are the key properties of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate?
6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate has a molecular weight of 3187.17 g/mol, XLogP of 31.26, 37 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-(oxan-4-yl)-2-pyridinyl]-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;trihydrate is sourced from PubChem (CID 159685906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).