2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine

C19H15ClF2N6O — CID 165416348

IUPAC2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)cc(-c2ccncc2)c1
InChIInChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27)
InChIKeyWQJJOKCRYDFRJI-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.82
Rot. Bonds6

About 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine

2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine (PubChem CID 165416348) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine
PubChem CID165416348
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)cc(-c2ccncc2)c1
InChIInChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27)
InChIKeyWQJJOKCRYDFRJI-UHFFFAOYSA-N
XLogP3.82
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine (CID 165416348) is 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine is Nc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)cc(-c2ccncc2)c1.
What is the InChIKey of 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine?
The InChIKey is WQJJOKCRYDFRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27).
What are the key properties of 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine?
2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine has a molecular weight of 416.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[[3-(2,2-difluoroethoxy)-5-pyridin-4-ylphenyl]methyl]purin-6-amine is sourced from PubChem (CID 165416348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).