2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine

C21H22N6O — CID 18440384

IUPAC2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine
SMILESCCC(c1ccncc1)n1cnc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C21H22N6O/c1-2-17(16-8-11-23-12-9-16)27-14-24-18-19(22)25-21(26-20(18)27)28-13-10-15-6-4-3-5-7-15/h3-9,11-12,14,17H,2,10,13H2,1H3,(H2,22,25,26)
InChIKeyBVZOVAQVJGZHFJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.42
Rot. Bonds7

About 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine

2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine (PubChem CID 18440384) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine
PubChem CID18440384
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine
SMILESCCC(c1ccncc1)n1cnc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C21H22N6O/c1-2-17(16-8-11-23-12-9-16)27-14-24-18-19(22)25-21(26-20(18)27)28-13-10-15-6-4-3-5-7-15/h3-9,11-12,14,17H,2,10,13H2,1H3,(H2,22,25,26)
InChIKeyBVZOVAQVJGZHFJ-UHFFFAOYSA-N
XLogP3.42
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine?
The IUPAC name of 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine (CID 18440384) is 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine.
What is the SMILES notation for 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine?
The canonical SMILES for 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine is CCC(c1ccncc1)n1cnc2c(N)nc(OCCc3ccccc3)nc21.
What is the InChIKey of 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine?
The InChIKey is BVZOVAQVJGZHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-17(16-8-11-23-12-9-16)27-14-24-18-19(22)25-21(26-20(18)27)28-13-10-15-6-4-3-5-7-15/h3-9,11-12,14,17H,2,10,13H2,1H3,(H2,22,25,26).
What are the key properties of 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine?
2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine has a molecular weight of 374.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine is sourced from PubChem (CID 18440384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).