N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine

C85H80BrN33O6S3 — CID 160694297

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
SMILESCc1cc(Br)c2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4nc[nH]c34)nc2c1.c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIInChI=1S/C25H22N8OS.C22H21BrN8OS.C21H19N9O3S.C17H18N8O/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32;1-13-8-15(23)18-16(9-13)26-17(27-18)10-24-20-19-21(31(12-25-19)14-2-7-33-11-14)29-22(28-20)30-3-5-32-6-4-30;31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28;1-2-4-12-11(3-1)21-13(22-12)9-18-15-14-16(20-10-19-14)24-17(23-15)25-5-7-26-8-6-25/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31);2,7-9,11-12H,3-6,10H2,1H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27);1-4,10H,5-9H2,(H,21,22)(H2,18,19,20,23,24)
InChIKeyRPUNHUWNVOORTN-UHFFFAOYSA-N
MW1835.90 g/mol
LogP13.42
Rot. Bonds20

About N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine (PubChem CID 160694297) has the molecular formula C85H80BrN33O6S3 and a molecular weight of 1835.90 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
PubChem CID160694297
Molecular FormulaC85H80BrN33O6S3
Molecular Weight1835.90 g/mol
Exact Mass1833.53
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
SMILESCc1cc(Br)c2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4nc[nH]c34)nc2c1.c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIInChI=1S/C25H22N8OS.C22H21BrN8OS.C21H19N9O3S.C17H18N8O/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32;1-13-8-15(23)18-16(9-13)26-17(27-18)10-24-20-19-21(31(12-25-19)14-2-7-33-11-14)29-22(28-20)30-3-5-32-6-4-30;31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28;1-2-4-12-11(3-1)21-13(22-12)9-18-15-14-16(20-10-19-14)24-17(23-15)25-5-7-26-8-6-25/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31);2,7-9,11-12H,3-6,10H2,1H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27);1-4,10H,5-9H2,(H,21,22)(H2,18,19,20,23,24)
InChIKeyRPUNHUWNVOORTN-UHFFFAOYSA-N
XLogP13.42
TPSA441.12 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001835.90
LogP ≤ 513.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine (CID 160694297) is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine is Cc1cc(Br)c2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.O=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4nc[nH]c34)nc2c1.c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The InChIKey is RPUNHUWNVOORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8OS.C22H21BrN8OS.C21H19N9O3S.C17H18N8O/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32;1-13-8-15(23)18-16(9-13)26-17(27-18)10-24-20-19-21(31(12-25-19)14-2-7-33-11-14)29-22(28-20)30-3-5-32-6-4-30;31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28;1-2-4-12-11(3-1)21-13(22-12)9-18-15-14-16(20-10-19-14)24-17(23-15)25-5-7-26-8-6-25/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31);2,7-9,11-12H,3-6,10H2,1H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27);1-4,10H,5-9H2,(H,21,22)(H2,18,19,20,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine has a molecular weight of 1835.90 g/mol, XLogP of 13.42, 20 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 160694297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).