2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C139H137ClF8N28O5 — CID 161240735

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
SMILESCC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccc(-n3cccn3)c2)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ccccc1C1CCCC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C37H34F2N6O2.C36H31ClN8O.C35H32F3N7O.C31H32F3N7O.4H2/c38-31-11-5-6-12-34(31)47-20-15-26-21-28-23-41-37(42-29-13-14-33(32(39)22-29)44-18-16-40-17-19-44)43-35(28)45(36(26)46)24-27-9-3-4-10-30(27)25-7-1-2-8-25;1-25-6-2-3-8-27(25)10-11-28-21-29-23-39-36(41-30-12-13-33(32(37)22-30)43-18-15-38-16-19-43)42-34(29)44(35(28)46)24-26-7-4-9-31(20-26)45-17-5-14-40-45;1-23-14-15-39-31(23)13-6-25-19-26-20-40-34(41-28-9-11-29(12-10-28)44-18-17-43-16-2-3-30(43)22-44)42-32(26)45(33(25)46)21-24-4-7-27(8-5-24)35(36,37)38;1-21-4-6-22(7-5-21)8-9-23-18-24-20-36-30(38-28(24)41(29(23)42)17-16-39(2)3)37-25-10-11-27(26(19-25)31(32,33)34)40-14-12-35-13-15-40;;;;/h3-6,9-14,21-23,25,40H,1-2,7-8,16-19,24H2,(H,41,42,43);2-9,12-14,17,20-23,38H,15-16,18-19,24H2,1H3,(H,39,41,42);4-5,7-12,15,19-20,30H,2-3,14,16-18,21-22H2,1H3,(H,40,41,42);4-7,10-11,18-20,35H,12-17H2,1-3H3,(H,36,37,38);4*1H
InChIKeyUZYRBIQMHILGLB-UHFFFAOYSA-N
MW2467.25 g/mol
LogP23.06
Rot. Bonds24

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 161240735) has the molecular formula C139H137ClF8N28O5 and a molecular weight of 2467.25 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
PubChem CID161240735
Molecular FormulaC139H137ClF8N28O5
Molecular Weight2467.25 g/mol
Exact Mass2465.09
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
SMILESCC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccc(-n3cccn3)c2)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ccccc1C1CCCC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C37H34F2N6O2.C36H31ClN8O.C35H32F3N7O.C31H32F3N7O.4H2/c38-31-11-5-6-12-34(31)47-20-15-26-21-28-23-41-37(42-29-13-14-33(32(39)22-29)44-18-16-40-17-19-44)43-35(28)45(36(26)46)24-27-9-3-4-10-30(27)25-7-1-2-8-25;1-25-6-2-3-8-27(25)10-11-28-21-29-23-39-36(41-30-12-13-33(32(37)22-30)43-18-15-38-16-19-43)42-34(29)44(35(28)46)24-26-7-4-9-31(20-26)45-17-5-14-40-45;1-23-14-15-39-31(23)13-6-25-19-26-20-40-34(41-28-9-11-29(12-10-28)44-18-17-43-16-2-3-30(43)22-44)42-32(26)45(33(25)46)21-24-4-7-27(8-5-24)35(36,37)38;1-21-4-6-22(7-5-21)8-9-23-18-24-20-36-30(38-28(24)41(29(23)42)17-16-39(2)3)37-25-10-11-27(26(19-25)31(32,33)34)40-14-12-35-13-15-40;;;;/h3-6,9-14,21-23,25,40H,1-2,7-8,16-19,24H2,(H,41,42,43);2-9,12-14,17,20-23,38H,15-16,18-19,24H2,1H3,(H,39,41,42);4-5,7-12,15,19-20,30H,2-3,14,16-18,21-22H2,1H3,(H,40,41,42);4-7,10-11,18-20,35H,12-17H2,1-3H3,(H,36,37,38);4*1H
InChIKeyUZYRBIQMHILGLB-UHFFFAOYSA-N
XLogP23.06
TPSA334.18 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002467.25
LogP ≤ 523.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen 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

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 162051121
2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopentylthiophen-2-yl)methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]thiophen-3-yl]methyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(5-phenyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 161856336

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 161240735) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccc(-n3cccn3)c2)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ccccc1C1CCCC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
The InChIKey is UZYRBIQMHILGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O2.C36H31ClN8O.C35H32F3N7O.C31H32F3N7O.4H2/c38-31-11-5-6-12-34(31)47-20-15-26-21-28-23-41-37(42-29-13-14-33(32(39)22-29)44-18-16-40-17-19-44)43-35(28)45(36(26)46)24-27-9-3-4-10-30(27)25-7-1-2-8-25;1-25-6-2-3-8-27(25)10-11-28-21-29-23-39-36(41-30-12-13-33(32(37)22-30)43-18-15-38-16-19-43)42-34(29)44(35(28)46)24-26-7-4-9-31(20-26)45-17-5-14-40-45;1-23-14-15-39-31(23)13-6-25-19-26-20-40-34(41-28-9-11-29(12-10-28)44-18-17-43-16-2-3-30(43)22-44)42-32(26)45(33(25)46)21-24-4-7-27(8-5-24)35(36,37)38;1-21-4-6-22(7-5-21)8-9-23-18-24-20-36-30(38-28(24)41(29(23)42)17-16-39(2)3)37-25-10-11-27(26(19-25)31(32,33)34)40-14-12-35-13-15-40;;;;/h3-6,9-14,21-23,25,40H,1-2,7-8,16-19,24H2,(H,41,42,43);2-9,12-14,17,20-23,38H,15-16,18-19,24H2,1H3,(H,39,41,42);4-5,7-12,15,19-20,30H,2-3,14,16-18,21-22H2,1H3,(H,40,41,42);4-7,10-11,18-20,35H,12-17H2,1-3H3,(H,36,37,38);4*1H.
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2467.25 g/mol, XLogP of 23.06, 24 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 161240735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).