2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine

C13H11ClF2N6O — CID 156587313

IUPAC2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)ccn1
InChIInChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)
InChIKeySYPCZSDQCBMLSV-UHFFFAOYSA-N
MW340.72 g/mol
LogP2.15
Rot. Bonds5

About 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine

2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine (PubChem CID 156587313) has the molecular formula C13H11ClF2N6O and a molecular weight of 340.72 g/mol. Its IUPAC name is 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine
PubChem CID156587313
Molecular FormulaC13H11ClF2N6O
Molecular Weight340.72 g/mol
Exact Mass340.07
IUPAC Name2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)ccn1
InChIInChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)
InChIKeySYPCZSDQCBMLSV-UHFFFAOYSA-N
XLogP2.15
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine (CID 156587313) is 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine is Nc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)ccn1.
What is the InChIKey of 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine?
The InChIKey is SYPCZSDQCBMLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21).
What are the key properties of 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine?
2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine has a molecular weight of 340.72 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[[4-(2,2-difluoroethoxy)-2-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 156587313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).