9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine

C18H20N6O — CID 23586085

IUPAC9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine
SMILES[H]/N=C/c1nc(Nc2ccccc2OC)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C18H20N6O/c1-25-14-9-5-4-8-13(14)21-17-16-18(23-15(10-19)22-17)24(11-20-16)12-6-2-3-7-12/h4-5,8-12,19H,2-3,6-7H2,1H3,(H,21,22,23)/b19-10+
InChIKeySMUWCSNNCGAZIR-VXLYETTFSA-N
MW336.40 g/mol
LogP3.69
Rot. Bonds5

About 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine

9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine (PubChem CID 23586085) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine
PubChem CID23586085
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine
SMILES[H]/N=C/c1nc(Nc2ccccc2OC)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C18H20N6O/c1-25-14-9-5-4-8-13(14)21-17-16-18(23-15(10-19)22-17)24(11-20-16)12-6-2-3-7-12/h4-5,8-12,19H,2-3,6-7H2,1H3,(H,21,22,23)/b19-10+
InChIKeySMUWCSNNCGAZIR-VXLYETTFSA-N
XLogP3.69
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine?
The IUPAC name of 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine (CID 23586085) is 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine.
What is the SMILES notation for 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine?
The canonical SMILES for 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine is [H]/N=C/c1nc(Nc2ccccc2OC)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine?
The InChIKey is SMUWCSNNCGAZIR-VXLYETTFSA-N. The full InChI is InChI=1S/C18H20N6O/c1-25-14-9-5-4-8-13(14)21-17-16-18(23-15(10-19)22-17)24(11-20-16)12-6-2-3-7-12/h4-5,8-12,19H,2-3,6-7H2,1H3,(H,21,22,23)/b19-10+.
What are the key properties of 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine?
9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine has a molecular weight of 336.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine is sourced from PubChem (CID 23586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).