9-(3-chloro-4-methoxyphenyl)purin-6-amine

C12H10ClN5O — CID 171806311

IUPAC9-(3-chloro-4-methoxyphenyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(N)ncnc32)cc1Cl
InChIInChI=1S/C12H10ClN5O/c1-19-9-3-2-7(4-8(9)13)18-6-17-10-11(14)15-5-16-12(10)18/h2-6H,1H3,(H2,14,15,16)
InChIKeyRHIWBIHAQNAICE-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.06
Rot. Bonds2

About 9-(3-chloro-4-methoxyphenyl)purin-6-amine

9-(3-chloro-4-methoxyphenyl)purin-6-amine (PubChem CID 171806311) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-(3-chloro-4-methoxyphenyl)purin-6-amine
PubChem CID171806311
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name9-(3-chloro-4-methoxyphenyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(N)ncnc32)cc1Cl
InChIInChI=1S/C12H10ClN5O/c1-19-9-3-2-7(4-8(9)13)18-6-17-10-11(14)15-5-16-12(10)18/h2-6H,1H3,(H2,14,15,16)
InChIKeyRHIWBIHAQNAICE-UHFFFAOYSA-N
XLogP2.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxyphenyl)purin-6-amine?
The IUPAC name of 9-(3-chloro-4-methoxyphenyl)purin-6-amine (CID 171806311) is 9-(3-chloro-4-methoxyphenyl)purin-6-amine.
What is the SMILES notation for 9-(3-chloro-4-methoxyphenyl)purin-6-amine?
The canonical SMILES for 9-(3-chloro-4-methoxyphenyl)purin-6-amine is COc1ccc(-n2cnc3c(N)ncnc32)cc1Cl.
What is the InChIKey of 9-(3-chloro-4-methoxyphenyl)purin-6-amine?
The InChIKey is RHIWBIHAQNAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-19-9-3-2-7(4-8(9)13)18-6-17-10-11(14)15-5-16-12(10)18/h2-6H,1H3,(H2,14,15,16).
What are the key properties of 9-(3-chloro-4-methoxyphenyl)purin-6-amine?
9-(3-chloro-4-methoxyphenyl)purin-6-amine has a molecular weight of 275.70 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxyphenyl)purin-6-amine is sourced from PubChem (CID 171806311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).