2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine

C11H12ClN7 — CID 167815074

IUPAC2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
SMILESCc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C
InChIInChI=1S/C11H12ClN7/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19)
InChIKeyNXCIBFUXCUHNCN-UHFFFAOYSA-N
MW277.72 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine

2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine (PubChem CID 167815074) has the molecular formula C11H12ClN7 and a molecular weight of 277.72 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
PubChem CID167815074
Molecular FormulaC11H12ClN7
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
SMILESCc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C
InChIInChI=1S/C11H12ClN7/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19)
InChIKeyNXCIBFUXCUHNCN-UHFFFAOYSA-N
XLogP1.96
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 167815073
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-7H-purin-6-amine
CID 167746406
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
CID 113442692
2-chloro-N-(1,3-oxazol-2-ylmethyl)-7H-purin-6-amine
CID 167800154
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
2-chloro-N-(1,3-oxazol-5-ylmethyl)-7H-purin-6-amine
CID 167981410
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
5-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
CID 146105482
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-7H-purin-6-amine
CID 103293198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine (CID 167815074) is 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine is Cc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine?
The InChIKey is NXCIBFUXCUHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19).
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine?
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine has a molecular weight of 277.72 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 167815074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).