6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C163H177ClF4N36O17S6 — CID 157126180

IUPAC6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)=O)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2cccc(S(C)(=O)=O)c2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccccc2S(C)(=O)=O)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H29F3N6O3S.C27H29ClN6O3S.C27H29FN6O3S.2C27H30N6O3S.C27H30N6O2S/c1-4-37-25-18(15-23(26(37)38)22-10-9-21(41(3,39)40)16-24(22)28(29,30)31)17-32-27(34-25)33-19-5-7-20(8-6-19)36-13-11-35(2)12-14-36;2*1-4-34-25-18(15-23(26(34)35)22-10-9-21(16-24(22)28)38(3,36)37)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33;1-4-33-25-20(17-24(26(33)34)19-6-5-7-23(16-19)37(3,35)36)18-28-27(30-25)29-21-8-10-22(11-9-21)32-14-12-31(2)13-15-32;1-4-33-25-19(17-23(26(33)34)22-7-5-6-8-24(22)37(3,35)36)18-28-27(30-25)29-20-9-11-21(12-10-20)32-15-13-31(2)14-16-32;1-4-33-25-20(17-24(26(33)34)19-5-11-23(12-6-19)36(3)35)18-28-27(30-25)29-21-7-9-22(10-8-21)32-15-13-31(2)14-16-32/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,33,34);2*5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31);5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30)
InChIKeyAINLECKKQBVOIC-UHFFFAOYSA-N
MW3216.29 g/mol
LogP22.41
Rot. Bonds36

About 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157126180) has the molecular formula C163H177ClF4N36O17S6 and a molecular weight of 3216.29 g/mol. Its IUPAC name is 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID157126180
Molecular FormulaC163H177ClF4N36O17S6
Molecular Weight3216.29 g/mol
Exact Mass3213.20
IUPAC Name6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)=O)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2cccc(S(C)(=O)=O)c2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccccc2S(C)(=O)=O)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H29F3N6O3S.C27H29ClN6O3S.C27H29FN6O3S.2C27H30N6O3S.C27H30N6O2S/c1-4-37-25-18(15-23(26(37)38)22-10-9-21(41(3,39)40)16-24(22)28(29,30)31)17-32-27(34-25)33-19-5-7-20(8-6-19)36-13-11-35(2)12-14-36;2*1-4-34-25-18(15-23(26(34)35)22-10-9-21(16-24(22)28)38(3,36)37)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33;1-4-33-25-20(17-24(26(33)34)19-6-5-7-23(16-19)37(3,35)36)18-28-27(30-25)29-21-8-10-22(11-9-21)32-14-12-31(2)13-15-32;1-4-33-25-19(17-23(26(33)34)22-7-5-6-8-24(22)37(3,35)36)18-28-27(30-25)29-20-9-11-21(12-10-20)32-15-13-31(2)14-16-32;1-4-33-25-20(17-24(26(33)34)19-5-11-23(12-6-19)36(3)35)18-28-27(30-25)29-21-7-9-22(10-8-21)32-15-13-31(2)14-16-32/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,33,34);2*5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31);5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30)
InChIKeyAINLECKKQBVOIC-UHFFFAOYSA-N
XLogP22.41
TPSA585.51 Ų
H-Bond Donors6
H-Bond Acceptors53
Rotatable Bonds36
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003216.29
LogP ≤ 522.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-Chloro-5-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 54755304
6-(2-Chloro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 54755424
6-(2-Chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 54755565
6-(2-Chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 54756046
6-(2-Chloro-4-methylsulfonylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 89628368
6-(2-Chloro-4-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 89632683
6-(2-Chloro-4-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89637770
6-(2-Chloro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89637772
6-(2-Chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89637932
6-(2-Chloro-5-methylsulfonylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89822599
6-(2-Chloro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 117907218
1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one
CID 123730697

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 157126180) is 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2C(F)(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)(=O)=O)cc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(S(C)=O)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2cccc(S(C)(=O)=O)c2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccccc2S(C)(=O)=O)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AINLECKKQBVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S.C27H29ClN6O3S.C27H29FN6O3S.2C27H30N6O3S.C27H30N6O2S/c1-4-37-25-18(15-23(26(37)38)22-10-9-21(41(3,39)40)16-24(22)28(29,30)31)17-32-27(34-25)33-19-5-7-20(8-6-19)36-13-11-35(2)12-14-36;2*1-4-34-25-18(15-23(26(34)35)22-10-9-21(16-24(22)28)38(3,36)37)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33;1-4-33-25-20(17-24(26(33)34)19-6-5-7-23(16-19)37(3,35)36)18-28-27(30-25)29-21-8-10-22(11-9-21)32-14-12-31(2)13-15-32;1-4-33-25-19(17-23(26(33)34)22-7-5-6-8-24(22)37(3,35)36)18-28-27(30-25)29-20-9-11-21(12-10-20)32-15-13-31(2)14-16-32;1-4-33-25-20(17-24(26(33)34)19-5-11-23(12-6-19)36(3)35)18-28-27(30-25)29-21-7-9-22(10-8-21)32-15-13-31(2)14-16-32/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,33,34);2*5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31);5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30);5-12,17-18H,4,13-16H2,1-3H3,(H,28,29,30).
What are the key properties of 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 3216.29 g/mol, XLogP of 22.41, 36 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(2-fluoro-4-methylsulfonylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(4-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(3-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157126180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).