N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

C67H69ClN26O6S2 — CID 160658948

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.COc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.CS(=O)(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C23H25N9O2.C22H22ClN9O.C22H22N8O3S2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;1-35(31,32)16-4-2-3-15-18(16)26-17(25-15)11-23-20-19-21(30(13-24-19)14-5-10-34-12-14)28-22(27-20)29-6-8-33-9-7-29/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,27)(H,24,28,29);2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,23,27,28)
InChIKeyRLKLPWRUXGAJRP-UHFFFAOYSA-N
MW1434.05 g/mol
LogP8.56
Rot. Bonds17

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 160658948) has the molecular formula C67H69ClN26O6S2 and a molecular weight of 1434.05 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID160658948
Molecular FormulaC67H69ClN26O6S2
Molecular Weight1434.05 g/mol
Exact Mass1432.50
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.COc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.CS(=O)(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C23H25N9O2.C22H22ClN9O.C22H22N8O3S2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;1-35(31,32)16-4-2-3-15-18(16)26-17(25-15)11-23-20-19-21(30(13-24-19)14-5-10-34-12-14)28-22(27-20)29-6-8-33-9-7-29/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,27)(H,24,28,29);2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,23,27,28)
InChIKeyRLKLPWRUXGAJRP-UHFFFAOYSA-N
XLogP8.56
TPSA348.01 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001434.05
LogP ≤ 58.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
CID 158533874
N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine
CID 158915751
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 160987642

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 160658948) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is CN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.COc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.CS(=O)(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is RLKLPWRUXGAJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2.C22H22ClN9O.C22H22N8O3S2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;1-35(31,32)16-4-2-3-15-18(16)26-17(25-15)11-23-20-19-21(30(13-24-19)14-5-10-34-12-14)28-22(27-20)29-6-8-33-9-7-29/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,27)(H,24,28,29);2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,23,27,28).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 1434.05 g/mol, XLogP of 8.56, 17 rotatable bonds, 6 hydrogen bond donors, and 30 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-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 160658948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).