2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine

C15H16ClN5O — CID 3010185

IUPAC2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
InChIInChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyDMMZWJUONKBPLI-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine

2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine (PubChem CID 3010185) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
PubChem CID3010185
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
InChIInChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyDMMZWJUONKBPLI-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The IUPAC name of 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine (CID 3010185) is 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The canonical SMILES for 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine is COc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
The InChIKey is DMMZWJUONKBPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-20(2)13-12-14(19-15(16)18-13)21(9-17-12)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-chloro-9-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine?
2-chloro-9-[(4-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-[(4-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 3010185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).