2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine

C15H16ClN5O — CID 3010194

IUPAC2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCOc1cccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)c1
InChIInChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3
InChIKeyVVULAYVNBARNGS-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine

2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine (PubChem CID 3010194) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
PubChem CID3010194
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCOc1cccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)c1
InChIInChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3
InChIKeyVVULAYVNBARNGS-UHFFFAOYSA-N
XLogP2.60
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271746
9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271723
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
(9-benzyl-2-chloropurin-6-yl)methanol
CID 11601518
6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
CID 161311648
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
CID 87838666
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271771

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The IUPAC name of 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine (CID 3010194) is 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The canonical SMILES for 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine is COc1cccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)c1.
What is the InChIKey of 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The InChIKey is VVULAYVNBARNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine has a molecular weight of 317.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 3010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).