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

C21H20ClN5O2 — CID 87838666

IUPAC6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(N(C)c4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C21H20ClN5O2/c1-26(15-6-10-17(29-3)11-7-15)21-24-19(22)18-20(25-21)27(13-23-18)12-14-4-8-16(28-2)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyWMFJQAPZKYJSPR-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.31
Rot. Bonds6

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

6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine (PubChem CID 87838666) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
PubChem CID87838666
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(N(C)c4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C21H20ClN5O2/c1-26(15-6-10-17(29-3)11-7-15)21-24-19(22)18-20(25-21)27(13-23-18)12-14-4-8-16(28-2)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyWMFJQAPZKYJSPR-UHFFFAOYSA-N
XLogP4.31
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine?
The IUPAC name of 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine (CID 87838666) is 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine.
What is the SMILES notation for 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine?
The canonical SMILES for 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine is COc1ccc(Cn2cnc3c(Cl)nc(N(C)c4ccc(OC)cc4)nc32)cc1.
What is the InChIKey of 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine?
The InChIKey is WMFJQAPZKYJSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-26(15-6-10-17(29-3)11-7-15)21-24-19(22)18-20(25-21)27(13-23-18)12-14-4-8-16(28-2)9-5-14/h4-11,13H,12H2,1-3H3.
What are the key properties of 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine?
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine has a molecular weight of 409.88 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine is sourced from PubChem (CID 87838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).