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

C70H70Cl2FN27O — CID 157401473

IUPACN-[(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
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCN(C)CC4)nc32)c1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C25H26FN9.C24H24ClN9.C21H20ClN9O/c1-16-4-3-5-18(12-16)35-15-28-22-23(27-14-21-29-19-7-6-17(26)13-20(19)30-21)31-25(32-24(22)35)34-10-8-33(2)9-11-34;1-15-3-2-4-17(11-15)34-14-28-21-22(31-24(32-23(21)34)33-9-7-26-8-10-33)27-13-20-29-18-6-5-16(25)12-19(18)30-20;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30)(H,27,31,32);2-6,11-12,14,26H,7-10,13H2,1H3,(H,29,30)(H,27,31,32);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29)
InChIKeyBNFHCBFSJCZQGB-UHFFFAOYSA-N
MW1395.42 g/mol
LogP10.14
Rot. Bonds15

About 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

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 (PubChem CID 157401473) has the molecular formula C70H70Cl2FN27O and a molecular weight of 1395.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID157401473
Molecular FormulaC70H70Cl2FN27O
Molecular Weight1395.42 g/mol
Exact Mass1393.56
IUPAC NameN-[(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
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCN(C)CC4)nc32)c1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C25H26FN9.C24H24ClN9.C21H20ClN9O/c1-16-4-3-5-18(12-16)35-15-28-22-23(27-14-21-29-19-7-6-17(26)13-20(19)30-21)31-25(32-24(22)35)34-10-8-33(2)9-11-34;1-15-3-2-4-17(11-15)34-14-28-21-22(31-24(32-23(21)34)33-9-7-26-8-10-33)27-13-20-29-18-6-5-16(25)12-19(18)30-20;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30)(H,27,31,32);2-6,11-12,14,26H,7-10,13H2,1H3,(H,29,30)(H,27,31,32);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29)
InChIKeyBNFHCBFSJCZQGB-UHFFFAOYSA-N
XLogP10.14
TPSA303.09 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001395.42
LogP ≤ 510.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Related Compounds

9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
CID 56851710
2-(4-aminopiperidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
CID 157942682
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
CID 56835692
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 56947186
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 56835686
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine
CID 56835690
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine
CID 56947182
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine
CID 137061056
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(furan-3-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159842207
2-N-(4-aminocyclohexyl)-9-benzyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(oxan-4-ylamino)phenyl]purine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-(furan-3-yl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 160109966
CID 160923823
CID 160923823
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccc(F)cc5[nH]4)nc(N4CCN(C)CC4)nc32)c1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is BNFHCBFSJCZQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9.C24H24ClN9.C21H20ClN9O/c1-16-4-3-5-18(12-16)35-15-28-22-23(27-14-21-29-19-7-6-17(26)13-20(19)30-21)31-25(32-24(22)35)34-10-8-33(2)9-11-34;1-15-3-2-4-17(11-15)34-14-28-21-22(31-24(32-23(21)34)33-9-7-26-8-10-33)27-13-20-29-18-6-5-16(25)12-19(18)30-20;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30)(H,27,31,32);2-6,11-12,14,26H,7-10,13H2,1H3,(H,29,30)(H,27,31,32);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29).
What are the key properties of 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?
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 has a molecular weight of 1395.42 g/mol, XLogP of 10.14, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157401473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).