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

C17H20F2N6O2 — CID 18474701

IUPAC9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OC)nc3)nc21
InChIInChI=1S/C17H20F2N6O2/c1-3-4-7-25-10-21-14-15(25)23-17(24-16(14)27-9-12(18)19)22-11-5-6-13(26-2)20-8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,22,23,24)
InChIKeyPDGGAQIHUREVGH-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.42
Rot. Bonds9

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

9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine (PubChem CID 18474701) has the molecular formula C17H20F2N6O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine.

Molecular Properties

Compound Name9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine
PubChem CID18474701
Molecular FormulaC17H20F2N6O2
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OC)nc3)nc21
InChIInChI=1S/C17H20F2N6O2/c1-3-4-7-25-10-21-14-15(25)23-17(24-16(14)27-9-12(18)19)22-11-5-6-13(26-2)20-8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,22,23,24)
InChIKeyPDGGAQIHUREVGH-UHFFFAOYSA-N
XLogP3.42
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.42
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-methoxy-3-pyridinyl)purin-2-amine?
The IUPAC name of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine (CID 18474701) is 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine.
What is the SMILES notation for 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine?
The canonical SMILES for 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine is CCCCn1cnc2c(OCC(F)F)nc(Nc3ccc(OC)nc3)nc21.
What is the InChIKey of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine?
The InChIKey is PDGGAQIHUREVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O2/c1-3-4-7-25-10-21-14-15(25)23-17(24-16(14)27-9-12(18)19)22-11-5-6-13(26-2)20-8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,22,23,24).
What are the key properties of 9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine?
9-butyl-6-(2,2-difluoroethoxy)-N-(6-methoxy-3-pyridinyl)purin-2-amine has a molecular weight of 378.38 g/mol, XLogP of 3.42, 9 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-methoxy-3-pyridinyl)purin-2-amine is sourced from PubChem (CID 18474701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).