9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine

C21H22N6O — CID 18474755

IUPAC9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine
SMILESCCCCn1cnc2c(OCc3cccnc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C21H22N6O/c1-2-3-12-27-15-23-18-19(27)25-21(24-17-9-5-4-6-10-17)26-20(18)28-14-16-8-7-11-22-13-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,24,25,26)
InChIKeyKVZPWXOGEFUERT-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.34
Rot. Bonds8

About 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine

9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine (PubChem CID 18474755) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine.

Molecular Properties

Compound Name9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine
PubChem CID18474755
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine
SMILESCCCCn1cnc2c(OCc3cccnc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C21H22N6O/c1-2-3-12-27-15-23-18-19(27)25-21(24-17-9-5-4-6-10-17)26-20(18)28-14-16-8-7-11-22-13-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,24,25,26)
InChIKeyKVZPWXOGEFUERT-UHFFFAOYSA-N
XLogP4.34
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine?
The IUPAC name of 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine (CID 18474755) is 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine.
What is the SMILES notation for 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine?
The canonical SMILES for 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine is CCCCn1cnc2c(OCc3cccnc3)nc(Nc3ccccc3)nc21.
What is the InChIKey of 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine?
The InChIKey is KVZPWXOGEFUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-3-12-27-15-23-18-19(27)25-21(24-17-9-5-4-6-10-17)26-20(18)28-14-16-8-7-11-22-13-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,24,25,26).
What are the key properties of 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine?
9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine has a molecular weight of 374.45 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-N-phenyl-6-(pyridin-3-ylmethoxy)purin-2-amine is sourced from PubChem (CID 18474755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).