(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine

C89H86ClF4N31O2S — CID 158968231

IUPAC(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3cccnc3)nc(F)nc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21
InChIInChI=1S/C21H22N6O.C17H19FN6.C13H12ClN5.C13H11FN4O.C13H11FN4S.C12H11FN6/c1-27-20-17(13-23-27)19(22-12-15-8-4-2-5-9-15)25-21(26-20)24-18(14-28)16-10-6-3-7-11-16;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-11,13,18,28H,12,14H2,1H3,(H2,22,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3;2-5,7H,6H2,1H3,(H,15,17,18)/t18-;;;;;/m1...../s1
InChIKeyJNMAWOHYJNALLK-AJVOAMKVSA-N
MW1765.39 g/mol
LogP14.59
Rot. Bonds23

About (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine

(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine (PubChem CID 158968231) has the molecular formula C89H86ClF4N31O2S and a molecular weight of 1765.39 g/mol. Its IUPAC name is (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
PubChem CID158968231
Molecular FormulaC89H86ClF4N31O2S
Molecular Weight1765.39 g/mol
Exact Mass1763.69
IUPAC Name(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3cccnc3)nc(F)nc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21
InChIInChI=1S/C21H22N6O.C17H19FN6.C13H12ClN5.C13H11FN4O.C13H11FN4S.C12H11FN6/c1-27-20-17(13-23-27)19(22-12-15-8-4-2-5-9-15)25-21(26-20)24-18(14-28)16-10-6-3-7-11-16;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-11,13,18,28H,12,14H2,1H3,(H2,22,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3;2-5,7H,6H2,1H3,(H,15,17,18)/t18-;;;;;/m1...../s1
InChIKeyJNMAWOHYJNALLK-AJVOAMKVSA-N
XLogP14.59
TPSA367.34 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.39
LogP ≤ 514.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 175886883
N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine
CID 157187933
N-benzyl-2-chloro-7H-purin-6-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine;(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol;2-fluoro-9-methyl-6-phenylmethoxypurine
CID 157204187
[1-(3-Amino-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium;[4-[(3-aminopyrazolo[1,5-a]pyridin-2-yl)amino]phenyl]-trimethylazanium;2-[4-(3-aminopyrazolo[1,5-a]pyridin-2-yl)piperazin-1-ium-1-yl]ethanol;carbanide;2-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine;6,7-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine;2-[3-(3-methylimidazol-3-ium-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-amine
CID 157232825
2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;2-fluoro-9-methyl-6-phenylmethoxypurine
CID 157320925
N-benzyl-2-chloro-7H-purin-6-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;N-benzyl-9-methyl-2-nitropurin-6-amine;N-benzyl-9-methylpurin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine;(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;2-fluoro-9-methyl-6-phenylmethoxypurine
CID 157409615
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-piperidin-4-yl-1,3-benzothiazol-2-amine;4-fluoro-6-(2-methyl-8-phenylmethoxyimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 157562322
4-[[6-(3,4-difluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;3-(imidazo[4,5-c]pyridin-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;7-methoxy-4-[(6-phenylimidazo[1,2-b]pyridazin-3-yl)methoxy]quinoline;N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]thieno[3,2-b]pyridin-7-amine;6-phenyl-3-(triazolo[4,5-c]pyridin-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157981232
CID 158056046
CID 158056046
2-[4-(3-amino-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]ethanol;2-[2-(dimethylamino)ethoxy]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-amine;2-N-[3-(dimethylamino)propyl]-6,7-dimethylpyrazolo[1,5-a]pyridine-2,3-diamine;2-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-amine;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-amine;2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-amine;2-methoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-amine
CID 158228552
CID 158431330
CID 158431330
CID 158457431
CID 158457431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The IUPAC name of (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine (CID 158968231) is (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine.
What is the SMILES notation for (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The canonical SMILES for (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine is CN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3cccnc3)nc(F)nc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.
What is the InChIKey of (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The InChIKey is JNMAWOHYJNALLK-AJVOAMKVSA-N. The full InChI is InChI=1S/C21H22N6O.C17H19FN6.C13H12ClN5.C13H11FN4O.C13H11FN4S.C12H11FN6/c1-27-20-17(13-23-27)19(22-12-15-8-4-2-5-9-15)25-21(26-20)24-18(14-28)16-10-6-3-7-11-16;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-11,13,18,28H,12,14H2,1H3,(H2,22,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3;2-5,7H,6H2,1H3,(H,15,17,18)/t18-;;;;;/m1...../s1.
What are the key properties of (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine has a molecular weight of 1765.39 g/mol, XLogP of 14.59, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine is sourced from PubChem (CID 158968231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).