6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine

C15H16ClN5O3 — CID 16735062

IUPAC6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)cc(OC)c1OC
InChIInChI=1S/C15H16ClN5O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-21-7-18-11-13(16)19-15(17)20-14(11)21/h4-5,7H,6H2,1-3H3,(H2,17,19,20)
InChIKeyBLVDRYKMRPWIBL-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.14
Rot. Bonds5

About 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine

6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine (PubChem CID 16735062) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine
PubChem CID16735062
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)cc(OC)c1OC
InChIInChI=1S/C15H16ClN5O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-21-7-18-11-13(16)19-15(17)20-14(11)21/h4-5,7H,6H2,1-3H3,(H2,17,19,20)
InChIKeyBLVDRYKMRPWIBL-UHFFFAOYSA-N
XLogP2.14
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine (CID 16735062) is 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine is COc1cc(Cn2cnc3c(Cl)nc(N)nc32)cc(OC)c1OC.
What is the InChIKey of 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The InChIKey is BLVDRYKMRPWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-21-7-18-11-13(16)19-15(17)20-14(11)21/h4-5,7H,6H2,1-3H3,(H2,17,19,20).
What are the key properties of 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine has a molecular weight of 349.78 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]purin-2-amine is sourced from PubChem (CID 16735062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).