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

C83H104F4N24O8 — CID 160516648

IUPAC2-[[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
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O/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/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)
InChIKeyQTTAJFVHEAHSIK-UHFFFAOYSA-N
MW1641.90 g/mol
LogP12.92
Rot. Bonds34

About 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

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 160516648) has the molecular formula C83H104F4N24O8 and a molecular weight of 1641.90 g/mol. Its IUPAC name is 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 Name2-[[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 CID160516648
Molecular FormulaC83H104F4N24O8
Molecular Weight1641.90 g/mol
Exact Mass1640.84
IUPAC Name2-[[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
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O/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/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)
InChIKeyQTTAJFVHEAHSIK-UHFFFAOYSA-N
XLogP12.92
TPSA390.61 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.90
LogP ≤ 512.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 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

3-[8-[5-[2-[[9-Cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol
CID 123431786
4-[[8-[3-[4-[[8-(2,6-Difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 123627293
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
4-(6-Aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
CID 139448107
2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol
CID 143941997
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
3-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethanol;4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
CID 157145168
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 157197643
2-N-[4-(difluoromethoxy)phenyl]-6-(4,6-difluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine-2,4-diamine;6-(2-ethylbenzimidazol-1-yl)-5-fluoro-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoro-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-fluoro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157293772
[1-benzyl-3-phenyl-5-(trifluoromethyl)indol-2-yl]methanol;[3-(6-methoxy-3-pyridinyl)-1-methyl-5-(trifluoromethyl)indol-2-yl]methanol;[3-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol;[3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 157487724
2-chloro-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-yl]pyrimidin-5-amine;N-[4-(difluoromethoxy)phenyl]-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrazin-2-amine;2-methoxy-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-yl]pyrimidin-5-amine;6-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-N-[4-(trifluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine
CID 157493840
4-N-[4-(difluoromethoxy)phenyl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;N-(4-methylphenyl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-amine;2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 157494669

Frequently Asked Questions

What is the IUPAC name of 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 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 160516648) is 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 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 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.
What is the InChIKey of 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 QTTAJFVHEAHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C22H33N7O3.C20H23F3N6O.C17H21FN6O/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/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).
What are the key properties of 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?
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 1641.90 g/mol, XLogP of 12.92, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 160516648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).