N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

C69H70ClN27O7 — CID 160947408

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.COC(=O)c1cccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc12.Clc1ccc2nc(CNc3nc(N4CCCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H25N9O3.C23H23N9O3.C22H22ClN9O/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32;1-34-22(33)15-3-2-4-16-18(15)28-17(27-16)11-25-20-19-21(32(13-26-19)14-5-10-35-12-14)30-23(29-20)31-8-6-24-7-9-31;23-14-2-3-16-17(10-14)28-18(27-16)11-25-20-19-21(32(13-26-19)15-4-9-33-12-15)30-22(29-20)31-7-1-5-24-6-8-31/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);2-5,10,12-13,24H,6-9,11H2,1H3,(H,27,28)(H,25,29,30);2-4,9-10,12-13,24H,1,5-8,11H2,(H,27,28)(H,25,29,30)
InChIKeySVHKSBAPAWJTIO-UHFFFAOYSA-N
MW1424.95 g/mol
LogP7.93
Rot. Bonds18

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 160947408) has the molecular formula C69H70ClN27O7 and a molecular weight of 1424.95 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID160947408
Molecular FormulaC69H70ClN27O7
Molecular Weight1424.95 g/mol
Exact Mass1423.56
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.COC(=O)c1cccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc12.Clc1ccc2nc(CNc3nc(N4CCCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C24H25N9O3.C23H23N9O3.C22H22ClN9O/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32;1-34-22(33)15-3-2-4-16-18(15)28-17(27-16)11-25-20-19-21(32(13-26-19)14-5-10-35-12-14)30-23(29-20)31-8-6-24-7-9-31;23-14-2-3-16-17(10-14)28-18(27-16)11-25-20-19-21(32(13-26-19)15-4-9-33-12-15)30-22(29-20)31-7-1-5-24-6-8-31/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);2-5,10,12-13,24H,6-9,11H2,1H3,(H,27,28)(H,25,29,30);2-4,9-10,12-13,24H,1,5-8,11H2,(H,27,28)(H,25,29,30)
InChIKeySVHKSBAPAWJTIO-UHFFFAOYSA-N
XLogP7.93
TPSA390.76 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.95
LogP ≤ 57.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

6-chloro-7-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine;6-chloro-9-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine;6-chloro-2-(trifluoromethyl)-7H-purine;6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine
CID 158927530
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 56955984
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 56955967
ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-ylidene]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 137100566
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-piperazin-1-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 157401473
4-[8-amino-1-(7-chloro-1H-indol-2-yl)-5-methylimidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;[4-(8-amino-1-furo[3,2-b]pyridin-2-ylimidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl]-(dimethylamino)methanol;2-[8-amino-3-[4-(2-pyridin-3-ylacetyl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-1,5-dihydroindol-4-one
CID 157993403
4-[8-amino-1-(7-chloro-1H-indol-2-yl)-5-methylimidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-(8-amino-1-furo[3,2-b]pyridin-2-ylimidazo[1,5-a]pyrazin-3-yl)-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(4-oxo-1,5-dihydropyrrolo[3,2-c]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 160278059
6-chloro-2-fluoro-9-[(4-methoxyphenyl)methyl]purine;6-chloro-2-fluoro-7-[(4-methoxyphenyl)methyl]-9H-purin-7-ium;6-chloro-2-fluoro-7H-purine;6-chloro-9-[(4-methoxyphenyl)methyl]purin-2-amine;6-chloro-7-[(4-methoxyphenyl)methyl]-9H-purin-7-ium-2-amine;6-chloro-7H-purin-2-amine;2-fluoro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine;methane
CID 160285567
N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethylpiperazin-1-yl)-9-(3-methylphenyl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-(4-propan-2-ylpiperazin-1-yl)purin-6-amine;2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-N,N-dimethyl-1H-benzimidazole-4-carboxamide
CID 161851309
tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 162253902
ethyl 2-[[[9-(furan-3-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 49849973

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 160947408) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.COC(=O)c1cccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc12.Clc1ccc2nc(CNc3nc(N4CCCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is SVHKSBAPAWJTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O3.C23H23N9O3.C22H22ClN9O/c1-2-36-23(34)15-3-4-17-18(11-15)29-19(28-17)12-26-21-20-22(33(14-27-20)16-5-10-35-13-16)31-24(30-21)32-8-6-25-7-9-32;1-34-22(33)15-3-2-4-16-18(15)28-17(27-16)11-25-20-19-21(32(13-26-19)14-5-10-35-12-14)30-23(29-20)31-8-6-24-7-9-31;23-14-2-3-16-17(10-14)28-18(27-16)11-25-20-19-21(32(13-26-19)15-4-9-33-12-15)30-22(29-20)31-7-1-5-24-6-8-31/h3-5,10-11,13-14,25H,2,6-9,12H2,1H3,(H,28,29)(H,26,30,31);2-5,10,12-13,24H,6-9,11H2,1H3,(H,27,28)(H,25,29,30);2-4,9-10,12-13,24H,1,5-8,11H2,(H,27,28)(H,25,29,30).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 1424.95 g/mol, XLogP of 7.93, 18 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(1,4-diazepan-1-yl)-9-(furan-3-yl)purin-6-amine;ethyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-3H-benzimidazole-5-carboxylate;methyl 2-[[[9-(furan-3-yl)-2-piperazin-1-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 160947408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).