6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine

C22H17N9 — CID 117085067

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine
SMILESc1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4[nH]cnc4n3)nccc2c1
InChIInChI=1S/C22H17N9/c1-2-6-14-13(5-1)9-10-23-19(14)29-22-30-20(18-21(31-22)26-12-25-18)24-11-17-27-15-7-3-4-8-16(15)28-17/h1-10,12H,11H2,(H,27,28)(H3,23,24,25,26,29,30,31)
InChIKeyYBVUVSSJHWXWJX-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.13
Rot. Bonds5

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine (PubChem CID 117085067) has the molecular formula C22H17N9 and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine
PubChem CID117085067
Molecular FormulaC22H17N9
Molecular Weight407.44 g/mol
Exact Mass407.16
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine
SMILESc1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4[nH]cnc4n3)nccc2c1
InChIInChI=1S/C22H17N9/c1-2-6-14-13(5-1)9-10-23-19(14)29-22-30-20(18-21(31-22)26-12-25-18)24-11-17-27-15-7-3-4-8-16(15)28-17/h1-10,12H,11H2,(H,27,28)(H3,23,24,25,26,29,30,31)
InChIKeyYBVUVSSJHWXWJX-UHFFFAOYSA-N
XLogP4.13
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-phenyl-7H-purine-2,6-diamine
CID 117092742
4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
CID 117090195
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
CID 142742326
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine
CID 117079410
N-(1H-benzimidazol-2-ylmethyl)-2-(isoquinolin-1-ylamino)pyridine-4-carboxamide
CID 117089781
4-N-(1H-benzimidazol-2-ylmethyl)-6-methoxy-2-N-pyrimidin-2-yl-1,3,5-triazine-2,4-diamine
CID 117092679
6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
CID 117093366
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
N-(1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 150607804
6-N-cyclopropyl-2-N-quinolin-3-yl-7H-purine-2,6-diamine
CID 58774172
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117094429
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
CID 117089528

Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine (CID 117085067) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine is c1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4[nH]cnc4n3)nccc2c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine?
The InChIKey is YBVUVSSJHWXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N9/c1-2-6-14-13(5-1)9-10-23-19(14)29-22-30-20(18-21(31-22)26-12-25-18)24-11-17-27-15-7-3-4-8-16(15)28-17/h1-10,12H,11H2,(H,27,28)(H3,23,24,25,26,29,30,31).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine has a molecular weight of 407.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine is sourced from PubChem (CID 117085067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).