N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine

C20H17N7O — CID 117079410

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine
SMILESCOc1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H17N7O/c1-28-13-8-6-12(7-9-13)18-26-19(17-20(27-18)23-11-22-17)21-10-16-24-14-4-2-3-5-15(14)25-16/h2-9,11H,10H2,1H3,(H,24,25)(H2,21,22,23,26,27)
InChIKeyBXYKMALWHVBTAU-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.52
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine (PubChem CID 117079410) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine
PubChem CID117079410
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine
SMILESCOc1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H17N7O/c1-28-13-8-6-12(7-9-13)18-26-19(17-20(27-18)23-11-22-17)21-10-16-24-14-4-2-3-5-15(14)25-16/h2-9,11H,10H2,1H3,(H,24,25)(H2,21,22,23,26,27)
InChIKeyBXYKMALWHVBTAU-UHFFFAOYSA-N
XLogP3.52
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-phenyl-7H-purine-2,6-diamine
CID 117092742
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
CID 142742326
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine
CID 117085067
5-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 42536763
4-N-(1H-benzimidazol-2-ylmethyl)-6-methoxy-2-N-pyrimidin-2-yl-1,3,5-triazine-2,4-diamine
CID 117092679
N-cyclopropyl-4-[6-[2-(4-methoxyphenyl)ethylamino]-7H-purin-2-yl]benzamide
CID 117081710
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-methoxyphenyl)ethylidene]amino]aniline
CID 6520440
4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methoxy-1,3,5-triazin-2-yl]-N-cyclopropylbenzamide
CID 117082126
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
2-(6-methoxy-3-pyridinyl)-N-phenyl-7H-purin-6-amine
CID 117079759
N-(1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 150607804

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine (CID 117079410) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine is COc1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine?
The InChIKey is BXYKMALWHVBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-28-13-8-6-12(7-9-13)18-26-19(17-20(27-18)23-11-22-17)21-10-16-24-14-4-2-3-5-15(14)25-16/h2-9,11H,10H2,1H3,(H,24,25)(H2,21,22,23,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine has a molecular weight of 371.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)-7H-purin-6-amine is sourced from PubChem (CID 117079410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).