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]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C83H106F4N24O8 — CID 162158366

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]-3,6-dihydropurin-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(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.CCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1.COCCNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H25F3N6O.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);3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28);5-8,10,25H,4,9H2,1-3H3,(H2,20,21,22,23)
InChIKeyZMDCDBLYQJWSHP-UHFFFAOYSA-N
MW1643.91 g/mol
LogP12.30
Rot. Bonds33

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]-3,6-dihydropurin-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]-3,6-dihydropurin-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 162158366) has the molecular formula C83H106F4N24O8 and a molecular weight of 1643.91 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]-3,6-dihydropurin-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]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162158366
Molecular FormulaC83H106F4N24O8
Molecular Weight1643.91 g/mol
Exact Mass1642.86
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]-3,6-dihydropurin-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(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.CCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1.COCCNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C24H27N5O3.C22H33N7O3.C20H25F3N6O.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);3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28);5-8,10,25H,4,9H2,1-3H3,(H2,20,21,22,23)
InChIKeyZMDCDBLYQJWSHP-UHFFFAOYSA-N
XLogP12.30
TPSA389.22 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.91
LogP ≤ 512.30
H-Bond Donors ≤ 513
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]-3,6-dihydropurin-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-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium
CID 90934272
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
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
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
CID 134456584
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
CID 136937349
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
CID 137174562
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
CID 137250648
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
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

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]-3,6-dihydropurin-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]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 162158366) 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]-3,6-dihydropurin-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]-3,6-dihydropurin-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]-3,6-dihydropurin-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(OCCNCCOC)cc3)nc(NC(C)(C)CO)nc21.CCn1cnc2c(Nc3cccc(F)c3)nc(NC(C)(C)CO)nc21.CCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1.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]-3,6-dihydropurin-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 ZMDCDBLYQJWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C22H33N7O3.C20H25F3N6O.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);3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28);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]-3,6-dihydropurin-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]-3,6-dihydropurin-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 1643.91 g/mol, XLogP of 12.30, 33 rotatable bonds, 13 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]-3,6-dihydropurin-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 162158366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).