N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine

C20H18ClN5O — CID 24777798

IUPACN-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H18ClN5O/c1-27-16-9-7-15(8-10-16)12-26-13-23-17-18(24-20(21)25-19(17)26)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,22,24,25)
InChIKeyDICBTDJQAZGMKN-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.15
Rot. Bonds6

About N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 24777798) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID24777798
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC NameN-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H18ClN5O/c1-27-16-9-7-15(8-10-16)12-26-13-23-17-18(24-20(21)25-19(17)26)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,22,24,25)
InChIKeyDICBTDJQAZGMKN-UHFFFAOYSA-N
XLogP4.15
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722651
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
CID 162672222

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 24777798) is N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)cc1.
What is the InChIKey of N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is DICBTDJQAZGMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-27-16-9-7-15(8-10-16)12-26-13-23-17-18(24-20(21)25-19(17)26)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,22,24,25).
What are the key properties of N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 379.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 24777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).