1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C99H123F4N29O8 — CID 160587840

IUPAC1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCn1cnc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC3CCC(O)CC3)nc21.CCn1cnc2c(Nc3ccc(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.COCCNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1.Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O.C16H19N5/c1-30-12-10-26-11-13-32-19-8-6-18(7-9-19)29-15-21(17-4-3-5-20(14-17)31-2)22-23(25)27-16-28-24(22)29;1-5-29-15-24-18-19(26-21(27-20(18)29)28-22(2,3)14-30)25-16-6-8-17(9-7-16)32-13-11-23-10-12-31-4;1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14;1-4-24-10-19-13-14(20-12-7-5-6-11(18)8-12)21-16(22-15(13)24)23-17(2,3)9-25;1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h3-9,14-16,26H,10-13H2,1-2H3,(H2,25,27,28);6-9,15,23,30H,5,10-14H2,1-4H3,(H2,25,26,27,28);3-6,11,14-15,30H,2,7-10H2,1H3,(H2,25,26,27,28);5-8,10,25H,4,9H2,1-3H3,(H2,20,21,22,23);5-9H,1-4H3,(H2,17,18,19)
InChIKeyRCPSVJWLIZXCHE-UHFFFAOYSA-N
MW1923.26 g/mol
LogP16.06
Rot. Bonds35

About 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160587840) has the molecular formula C99H123F4N29O8 and a molecular weight of 1923.26 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID160587840
Molecular FormulaC99H123F4N29O8
Molecular Weight1923.26 g/mol
Exact Mass1922.00
IUPAC Name1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCn1cnc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC3CCC(O)CC3)nc21.CCn1cnc2c(Nc3ccc(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.COCCNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1.Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O.C16H19N5/c1-30-12-10-26-11-13-32-19-8-6-18(7-9-19)29-15-21(17-4-3-5-20(14-17)31-2)22-23(25)27-16-28-24(22)29;1-5-29-15-24-18-19(26-21(27-20(18)29)28-22(2,3)14-30)25-16-6-8-17(9-7-16)32-13-11-23-10-12-31-4;1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14;1-4-24-10-19-13-14(20-12-7-5-6-11(18)8-12)21-16(22-15(13)24)23-17(2,3)9-25;1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h3-9,14-16,26H,10-13H2,1-2H3,(H2,25,27,28);6-9,15,23,30H,5,10-14H2,1-4H3,(H2,25,26,27,28);3-6,11,14-15,30H,2,7-10H2,1H3,(H2,25,26,27,28);5-8,10,25H,4,9H2,1-3H3,(H2,20,21,22,23);5-9H,1-4H3,(H2,17,18,19)
InChIKeyRCPSVJWLIZXCHE-UHFFFAOYSA-N
XLogP16.06
TPSA460.23 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds35
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001923.26
LogP ≤ 516.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[[1-[4-[5-[(4-Aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
CID 123392035
1-[5-[3-Amino-6-[[4-[[4-[3-amino-7-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-methoxyphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenoxy]methyl]triazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
CID 123666529
2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-[2-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1H-pyrazol-2-ium-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123709459
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 136945838
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
CID 137215998
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137216007
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
CID 137217829
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 137503195
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
CID 137503212
7-(2,2-difluoroethoxy)-8-[6-(3,5-difluorophenyl)-3-[[[7-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
CID 143835060
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-8-[6-(1-methylpyrazol-4-yl)-3-[[[7-(2,2,2-trifluoroethoxy)-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-7-(2-pyrazol-1-ylethoxy)-1,5-naphthyridin-4-amine
CID 143835140

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 160587840) is 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCn1cnc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC3CCC(O)CC3)nc21.CCn1cnc2c(Nc3ccc(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.COCCNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1.Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RCPSVJWLIZXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O.C16H19N5/c1-30-12-10-26-11-13-32-19-8-6-18(7-9-19)29-15-21(17-4-3-5-20(14-17)31-2)22-23(25)27-16-28-24(22)29;1-5-29-15-24-18-19(26-21(27-20(18)29)28-22(2,3)14-30)25-16-6-8-17(9-7-16)32-13-11-23-10-12-31-4;1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14;1-4-24-10-19-13-14(20-12-7-5-6-11(18)8-12)21-16(22-15(13)24)23-17(2,3)9-25;1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h3-9,14-16,26H,10-13H2,1-2H3,(H2,25,27,28);6-9,15,23,30H,5,10-14H2,1-4H3,(H2,25,26,27,28);3-6,11,14-15,30H,2,7-10H2,1H3,(H2,25,26,27,28);5-8,10,25H,4,9H2,1-3H3,(H2,20,21,22,23);5-9H,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1923.26 g/mol, XLogP of 16.06, 35 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160587840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).