9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine

C15H13F2N5O2 — CID 136551287

IUPAC9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine
SMILESCN(C)c1ncnc2c1ncn2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C15H13F2N5O2/c1-21(2)13-11-14(19-7-18-13)22(8-20-11)6-9-4-3-5-10-12(9)24-15(16,17)23-10/h3-5,7-8H,6H2,1-2H3
InChIKeyZAVCUDCWPVETIJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.26
Rot. Bonds3

About 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine

9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine (PubChem CID 136551287) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine
PubChem CID136551287
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine
SMILESCN(C)c1ncnc2c1ncn2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C15H13F2N5O2/c1-21(2)13-11-14(19-7-18-13)22(8-20-11)6-9-4-3-5-10-12(9)24-15(16,17)23-10/h3-5,7-8H,6H2,1-2H3
InChIKeyZAVCUDCWPVETIJ-UHFFFAOYSA-N
XLogP2.26
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine?
The IUPAC name of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine (CID 136551287) is 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine.
What is the SMILES notation for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine?
The canonical SMILES for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine is CN(C)c1ncnc2c1ncn2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine?
The InChIKey is ZAVCUDCWPVETIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-21(2)13-11-14(19-7-18-13)22(8-20-11)6-9-4-3-5-10-12(9)24-15(16,17)23-10/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine?
9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine has a molecular weight of 333.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 136551287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).