(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine

C78H88Cl2F2N26O2 — CID 159485774

IUPAC(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.Cc1cc(F)ccc1CNc1nc(F)nc2c1ncn2C.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H28N6O.C18H23N5O.C14H13F2N5.2C13H12ClN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-8-5-10(15)4-3-9(8)6-17-12-11-13(20-14(16)19-12)21(2)7-18-11;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);3-5,7H,6H2,1-2H3,(H,17,19,20);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18)/t16-;14-;;;/m11.../s1
InChIKeyLXODKHOEMXCUHJ-IGAYFELSSA-N
MW1530.64 g/mol
LogP13.81
Rot. Bonds24

About (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine

(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine (PubChem CID 159485774) has the molecular formula C78H88Cl2F2N26O2 and a molecular weight of 1530.64 g/mol. Its IUPAC name is (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine.

Molecular Properties

Compound Name(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine
PubChem CID159485774
Molecular FormulaC78H88Cl2F2N26O2
Molecular Weight1530.64 g/mol
Exact Mass1528.69
IUPAC Name(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.Cc1cc(F)ccc1CNc1nc(F)nc2c1ncn2C.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H28N6O.C18H23N5O.C14H13F2N5.2C13H12ClN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-8-5-10(15)4-3-9(8)6-17-12-11-13(20-14(16)19-12)21(2)7-18-11;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);3-5,7H,6H2,1-2H3,(H,17,19,20);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18)/t16-;14-;;;/m11.../s1
InChIKeyLXODKHOEMXCUHJ-IGAYFELSSA-N
XLogP13.81
TPSA320.99 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001530.64
LogP ≤ 513.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine with MolForge

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Related Compounds

1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
CID 91421822
2-(4-Fluorophenyl)-2-[2-[4-[3-[[4-[3-[[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[2-(4-fluorophenyl)-1-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 123217151
(4-fluorophenyl)-[2-[4-[2-[[4-[4-[4-[5-[(4-fluorophenyl)-[1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]peroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 123712379
4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 123831832
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489
1-[6-[[1-[5-[[7-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-2-propan-2-yl-3-pyridinyl]-7-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-2-propan-2-yl-3-pyridinyl]-3,5-dimethyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 154970495
3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
CID 155376547
2-[2-hydroxyethyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 157051452
N-[6-imidazol-1-yl-3-[2-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]-1H-indazol-3-amine;N-[6-piperidin-1-yl-3-[2-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]-1H-indazol-3-amine;bis(N-[6-piperidin-4-yl-3-[2-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]-1H-indazol-3-amine)
CID 157260378
7-[2-(Dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;methane;7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157334695
9-[[4-[3-(Azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;bis(9-[[4-(3,5-dimethylpyrazol-1-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one);methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 157549771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine?
The IUPAC name of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine (CID 159485774) is (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine.
What is the SMILES notation for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine?
The canonical SMILES for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine is CC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.Cc1cc(F)ccc1CNc1nc(F)nc2c1ncn2C.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21.
What is the InChIKey of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine?
The InChIKey is LXODKHOEMXCUHJ-IGAYFELSSA-N. The full InChI is InChI=1S/C20H28N6O.C18H23N5O.C14H13F2N5.2C13H12ClN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-8-5-10(15)4-3-9(8)6-17-12-11-13(20-14(16)19-12)21(2)7-18-11;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);3-5,7H,6H2,1-2H3,(H,17,19,20);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18)/t16-;14-;;;/m11.../s1.
What are the key properties of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine?
(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine has a molecular weight of 1530.64 g/mol, XLogP of 13.81, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-9-methylpurin-6-amine is sourced from PubChem (CID 159485774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).