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

C64H60ClN25O6S3 — CID 158533874

IUPACN-[(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
SMILESCOc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1
InChIInChI=1S/C22H22N8O2S.C21H19ClN8OS.C21H19N9O3S/c1-31-15-2-3-16-17(10-15)26-18(25-16)11-23-20-19-21(30(13-24-19)14-4-9-33-12-14)28-22(27-20)29-5-7-32-8-6-29;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;31-30(32)13-1-2-15-16(9-13)25-17(24-15)10-22-19-18-20(29(12-23-18)14-3-8-34-11-14)27-21(26-19)28-4-6-33-7-5-28/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,24,25)(H,22,26,27)
InChIKeyHNSAESOJOUKERL-UHFFFAOYSA-N
MW1407.01 g/mol
LogP10.18
Rot. Bonds17

About 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

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 (PubChem CID 158533874) has the molecular formula C64H60ClN25O6S3 and a molecular weight of 1407.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158533874
Molecular FormulaC64H60ClN25O6S3
Molecular Weight1407.01 g/mol
Exact Mass1405.40
IUPAC NameN-[(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
SMILESCOc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1
InChIInChI=1S/C22H22N8O2S.C21H19ClN8OS.C21H19N9O3S/c1-31-15-2-3-16-17(10-15)26-18(25-16)11-23-20-19-21(30(13-24-19)14-4-9-33-12-14)28-22(27-20)29-5-7-32-8-6-29;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;31-30(32)13-1-2-15-16(9-13)25-17(24-15)10-22-19-18-20(29(12-23-18)14-3-8-34-11-14)27-21(26-19)28-4-6-33-7-5-28/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,24,25)(H,22,26,27)
InChIKeyHNSAESOJOUKERL-UHFFFAOYSA-N
XLogP10.18
TPSA342.71 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.01
LogP ≤ 510.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-chloro-6-cyclohexylsulfanyl-9-(oxan-2-yl)purine;2-chloro-6-cyclohexylsulfanyl-7H-purine;6-cyclohexylsulfanyl-N-(2-methoxy-4-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-2-amine;6-cyclohexylsulfanyl-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-purin-2-amine;2,6-dichloro-7H-purine
CID 161266775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is HNSAESOJOUKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S.C21H19ClN8OS.C21H19N9O3S/c1-31-15-2-3-16-17(10-15)26-18(25-16)11-23-20-19-21(30(13-24-19)14-4-9-33-12-14)28-22(27-20)29-5-7-32-8-6-29;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;31-30(32)13-1-2-15-16(9-13)25-17(24-15)10-22-19-18-20(29(12-23-18)14-3-8-34-11-14)27-21(26-19)28-4-6-33-7-5-28/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-3,8-9,11-12H,4-7,10H2,(H,24,25)(H,22,26,27).
What are the key properties of 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?
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 has a molecular weight of 1407.01 g/mol, XLogP of 10.18, 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]-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 is sourced from PubChem (CID 158533874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).