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

C18H20ClN5O — CID 18001903

IUPAC2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2nc(Cl)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C18H20ClN5O/c1-25-14-8-6-12(7-9-14)10-20-16-15-17(23-18(19)22-16)24(11-21-15)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,20,22,23)
InChIKeyWXLVTCNLNRAOKW-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.22
Rot. Bonds5

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

2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 18001903) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID18001903
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2nc(Cl)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C18H20ClN5O/c1-25-14-8-6-12(7-9-14)10-20-16-15-17(23-18(19)22-16)24(11-21-15)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,20,22,23)
InChIKeyWXLVTCNLNRAOKW-UHFFFAOYSA-N
XLogP4.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine (CID 18001903) is 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(CNc2nc(Cl)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is WXLVTCNLNRAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-25-14-8-6-12(7-9-14)10-20-16-15-17(23-18(19)22-16)24(11-21-15)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,20,22,23).
What are the key properties of 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine?
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 357.85 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 18001903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).