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

C126H124ClF4N49O4S — CID 157204187

IUPACN-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
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Clc1nc(NCc2ccccc2)c2[nH]cnc2n1.Cn1cnc2c(NCc3ccccc3)nc([N+](=O)[O-])nc21.Cn1cnc2c(NCc3ccccc3)ncnc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C21H26N8O.C17H19FN6.C13H11FN4O.C13H11FN4S.C13H12N6O2.C13H13N5.C12H10ClN5.C12H10FN5.C12H12N6/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13;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;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;1-18-9-17-11-12(15-8-16-13(11)18)14-7-10-5-3-2-4-6-10;3*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2*2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,14,16,17);2-6,8-9H,7H2,1H3,(H,14,15,16);2*1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t14-;;;;;;;;/m1......../s1
InChIKeyARDOWILHPBEKTP-XNEIWNAISA-N
MW2532.23 g/mol
LogP20.73
Rot. Bonds32

About 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

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 (PubChem CID 157204187) has the molecular formula C126H124ClF4N49O4S and a molecular weight of 2532.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID157204187
Molecular FormulaC126H124ClF4N49O4S
Molecular Weight2532.23 g/mol
Exact Mass2530.04
IUPAC NameN-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
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Clc1nc(NCc2ccccc2)c2[nH]cnc2n1.Cn1cnc2c(NCc3ccccc3)nc([N+](=O)[O-])nc21.Cn1cnc2c(NCc3ccccc3)ncnc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C21H26N8O.C17H19FN6.C13H11FN4O.C13H11FN4S.C13H12N6O2.C13H13N5.C12H10ClN5.C12H10FN5.C12H12N6/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13;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;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;1-18-9-17-11-12(15-8-16-13(11)18)14-7-10-5-3-2-4-6-10;3*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2*2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,14,16,17);2-6,8-9H,7H2,1H3,(H,14,15,16);2*1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t14-;;;;;;;;/m1......../s1
InChIKeyARDOWILHPBEKTP-XNEIWNAISA-N
XLogP20.73
TPSA651.76 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds32
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002532.23
LogP ≤ 520.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 161235062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Clc1nc(NCc2ccccc2)c2[nH]cnc2n1.Cn1cnc2c(NCc3ccccc3)nc([N+](=O)[O-])nc21.Cn1cnc2c(NCc3ccccc3)ncnc21.Cn1cnc2c(OCc3ccccc3)nc(F)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1.
What is the InChIKey of 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?
The InChIKey is ARDOWILHPBEKTP-XNEIWNAISA-N. The full InChI is InChI=1S/C21H26N8O.C17H19FN6.C13H11FN4O.C13H11FN4S.C13H12N6O2.C13H13N5.C12H10ClN5.C12H10FN5.C12H12N6/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13;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;2*1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;1-18-8-15-10-11(14-7-9-5-3-2-4-6-9)16-13(19(20)21)17-12(10)18;1-18-9-17-11-12(15-8-16-13(11)18)14-7-10-5-3-2-4-6-10;3*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2*2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,14,16,17);2-6,8-9H,7H2,1H3,(H,14,15,16);2*1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t14-;;;;;;;;/m1......../s1.
What are the key properties of 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?
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 has a molecular weight of 2532.23 g/mol, XLogP of 20.73, 32 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157204187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).