9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine

C18H22F2N6O2 — CID 18474733

IUPAC9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OCC)nc3)nc21
InChIInChI=1S/C18H22F2N6O2/c1-3-5-8-26-11-22-15-16(26)24-18(25-17(15)28-10-13(19)20)23-12-6-7-14(21-9-12)27-4-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,23,24,25)
InChIKeyUOJODCWBHBVUPI-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.81
Rot. Bonds10

About 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine

9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine (PubChem CID 18474733) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine.

Molecular Properties

Compound Name9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine
PubChem CID18474733
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OCC)nc3)nc21
InChIInChI=1S/C18H22F2N6O2/c1-3-5-8-26-11-22-15-16(26)24-18(25-17(15)28-10-13(19)20)23-12-6-7-14(21-9-12)27-4-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,23,24,25)
InChIKeyUOJODCWBHBVUPI-UHFFFAOYSA-N
XLogP3.81
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine?
The IUPAC name of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine (CID 18474733) is 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine.
What is the SMILES notation for 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine?
The canonical SMILES for 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine is CCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OCC)nc3)nc21.
What is the InChIKey of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine?
The InChIKey is UOJODCWBHBVUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-3-5-8-26-11-22-15-16(26)24-18(25-17(15)28-10-13(19)20)23-12-6-7-14(21-9-12)27-4-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,23,24,25).
What are the key properties of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine?
9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine has a molecular weight of 392.41 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-(2,2-difluoroethoxy)-N-(6-ethoxy-3-pyridinyl)purin-2-amine is sourced from PubChem (CID 18474733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).