N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine

C21H22N8O — CID 117083276

IUPACN-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCc1noc(C)c1-c1nc2c(NCc3nc4ccccc4[nH]3)ncnc2n1C(C)C
InChIInChI=1S/C21H22N8O/c1-11(2)29-20(17-12(3)28-30-13(17)4)27-18-19(23-10-24-21(18)29)22-9-16-25-14-7-5-6-8-15(14)26-16/h5-8,10-11H,9H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyVNAXWYKASCRGNL-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.17
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 117083276) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID117083276
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCc1noc(C)c1-c1nc2c(NCc3nc4ccccc4[nH]3)ncnc2n1C(C)C
InChIInChI=1S/C21H22N8O/c1-11(2)29-20(17-12(3)28-30-13(17)4)27-18-19(23-10-24-21(18)29)22-9-16-25-14-7-5-6-8-15(14)26-16/h5-8,10-11H,9H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyVNAXWYKASCRGNL-UHFFFAOYSA-N
XLogP4.17
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
CID 117093366
N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-piperidin-4-ylpyrazolo[3,4-b]pyrazin-3-amine
CID 156846880
N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
CID 117089528
4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
CID 138031331
N-(1H-benzimidazol-2-ylmethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 43816833
6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine
CID 117078939
N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine
CID 156846867
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-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117094429
N-(1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 150607804

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 117083276) is N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine is Cc1noc(C)c1-c1nc2c(NCc3nc4ccccc4[nH]3)ncnc2n1C(C)C.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is VNAXWYKASCRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-11(2)29-20(17-12(3)28-30-13(17)4)27-18-19(23-10-24-21(18)29)22-9-16-25-14-7-5-6-8-15(14)26-16/h5-8,10-11H,9H2,1-4H3,(H,25,26)(H,22,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 402.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117083276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).