8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

C156H156F3N31O6S — CID 157275491

IUPAC8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2N2CCOCC2)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5cccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1
InChIInChI=1S/C34H31FN6OS.C32H35N7O2.C31H31FN6O.C30H29FN6O.C29H30N6O/c1-39-15-17-40(18-16-39)27-12-10-26(11-13-27)37-34-36-21-25-20-24(9-14-28-4-3-19-43-28)33(42)41(32(25)38-34)22-30-29(23-7-8-23)5-2-6-31(30)35;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)38-17-19-41-20-18-38;1-3-5-22-18-23-19-33-31(34-24-10-12-25(13-11-24)37-16-14-36(2)15-17-37)35-29(23)38(30(22)39)20-27-26(21-8-9-21)6-4-7-28(27)32;1-3-20-17-22-18-32-30(33-23-9-11-24(12-10-23)36-15-13-35(2)14-16-36)34-28(22)37(29(20)38)19-26-25(21-7-8-21)5-4-6-27(26)31;1-4-7-22-18-24-19-30-29(31-25-10-12-26(13-11-25)34-16-14-33(3)15-17-34)32-27(24)35(28(22)36)20-23-9-6-5-8-21(23)2/h2-6,10-13,19-21,23H,7-8,15-18,22H2,1H3,(H,36,37,38);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);4,6-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3,(H,33,34,35);1,4-6,9-12,17-18,21H,7-8,13-16,19H2,2H3,(H,32,33,34);5-6,8-13,18-19H,14-17,20H2,1-3H3,(H,30,31,32)
InChIKeyAZAVVBFLKNEBKZ-UHFFFAOYSA-N
MW2650.24 g/mol
LogP22.43
Rot. Bonds29

About 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 157275491) has the molecular formula C156H156F3N31O6S and a molecular weight of 2650.24 g/mol. Its IUPAC name is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
PubChem CID157275491
Molecular FormulaC156H156F3N31O6S
Molecular Weight2650.24 g/mol
Exact Mass2648.25
IUPAC Name8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2N2CCOCC2)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5cccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1
InChIInChI=1S/C34H31FN6OS.C32H35N7O2.C31H31FN6O.C30H29FN6O.C29H30N6O/c1-39-15-17-40(18-16-39)27-12-10-26(11-13-27)37-34-36-21-25-20-24(9-14-28-4-3-19-43-28)33(42)41(32(25)38-34)22-30-29(23-7-8-23)5-2-6-31(30)35;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)38-17-19-41-20-18-38;1-3-5-22-18-23-19-33-31(34-24-10-12-25(13-11-24)37-16-14-36(2)15-17-37)35-29(23)38(30(22)39)20-27-26(21-8-9-21)6-4-7-28(27)32;1-3-20-17-22-18-32-30(33-23-9-11-24(12-10-23)36-15-13-35(2)14-16-36)34-28(22)37(29(20)38)19-26-25(21-7-8-21)5-4-6-27(26)31;1-4-7-22-18-24-19-30-29(31-25-10-12-26(13-11-25)34-16-14-33(3)15-17-34)32-27(24)35(28(22)36)20-23-9-6-5-8-21(23)2/h2-6,10-13,19-21,23H,7-8,15-18,22H2,1H3,(H,36,37,38);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);4,6-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3,(H,33,34,35);1,4-6,9-12,17-18,21H,7-8,13-16,19H2,2H3,(H,32,33,34);5-6,8-13,18-19H,14-17,20H2,1-3H3,(H,30,31,32)
InChIKeyAZAVVBFLKNEBKZ-UHFFFAOYSA-N
XLogP22.43
TPSA343.92 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002650.24
LogP ≤ 522.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-[(2-Cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one
CID 89628199
8-[(2-Cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one
CID 123582264
2-[4-[4-[4-[2-[4-(4-Methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 123585130
6-[2-(diethylamino)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-thiomorpholin-2-ylanilino)-7-oxo-8-[(2-pyridin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 160572184
8-[(2-Cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;methane;molecular hydrogen
CID 145591268
8-[(2-Cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
CID 158182793
6-(2-Cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate
CID 158478354
Bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 159054252
6-Cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159289814
6-cyclopropyl-8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)-7-methylidenepyrido[2,3-d]pyrimidin-2-amine;6-ethoxy-8-(1-methyl-2-oxo-3,4-dihydroquinolin-3-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159311534
8-[(2-Chloro-6-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-chloro-6-cyclopropylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-thiophen-2-ylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 160483699
8-[(2-Cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
CID 160618175

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (CID 157275491) is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2N2CCOCC2)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5cccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1.
What is the InChIKey of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AZAVVBFLKNEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6OS.C32H35N7O2.C31H31FN6O.C30H29FN6O.C29H30N6O/c1-39-15-17-40(18-16-39)27-12-10-26(11-13-27)37-34-36-21-25-20-24(9-14-28-4-3-19-43-28)33(42)41(32(25)38-34)22-30-29(23-7-8-23)5-2-6-31(30)35;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)38-17-19-41-20-18-38;1-3-5-22-18-23-19-33-31(34-24-10-12-25(13-11-24)37-16-14-36(2)15-17-37)35-29(23)38(30(22)39)20-27-26(21-8-9-21)6-4-7-28(27)32;1-3-20-17-22-18-32-30(33-23-9-11-24(12-10-23)36-15-13-35(2)14-16-36)34-28(22)37(29(20)38)19-26-25(21-7-8-21)5-4-6-27(26)31;1-4-7-22-18-24-19-30-29(31-25-10-12-26(13-11-25)34-16-14-33(3)15-17-34)32-27(24)35(28(22)36)20-23-9-6-5-8-21(23)2/h2-6,10-13,19-21,23H,7-8,15-18,22H2,1H3,(H,36,37,38);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);4,6-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3,(H,33,34,35);1,4-6,9-12,17-18,21H,7-8,13-16,19H2,2H3,(H,32,33,34);5-6,8-13,18-19H,14-17,20H2,1-3H3,(H,30,31,32).
What are the key properties of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?
8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2650.24 g/mol, XLogP of 22.43, 29 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157275491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).