9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine

C17H17F2N5O — CID 136544652

IUPAC9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine
SMILESFC(F)COc1cccc(CNc2ncnc3c2ncn3C2CC2)c1
InChIInChI=1S/C17H17F2N5O/c18-14(19)8-25-13-3-1-2-11(6-13)7-20-16-15-17(22-9-21-16)24(10-23-15)12-4-5-12/h1-3,6,9-10,12,14H,4-5,7-8H2,(H,20,21,22)
InChIKeyARZQOCUMSNHLAC-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.42
Rot. Bonds7

About 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine

9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine (PubChem CID 136544652) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine
PubChem CID136544652
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine
SMILESFC(F)COc1cccc(CNc2ncnc3c2ncn3C2CC2)c1
InChIInChI=1S/C17H17F2N5O/c18-14(19)8-25-13-3-1-2-11(6-13)7-20-16-15-17(22-9-21-16)24(10-23-15)12-4-5-12/h1-3,6,9-10,12,14H,4-5,7-8H2,(H,20,21,22)
InChIKeyARZQOCUMSNHLAC-UHFFFAOYSA-N
XLogP3.42
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopropyl-N-(1,2-thiazol-5-ylmethyl)purin-6-amine
CID 166246142
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
9-cyclopropyl-N-(2,3-difluorophenyl)purin-6-amine
CID 154829307
9-cyclopropyl-N-[(1-methylpyrazol-3-yl)methyl]purin-6-amine
CID 136544668
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
9-cyclopropyl-N-(2,6-dimethylphenyl)purin-6-amine
CID 163344743
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
CID 60922910
9-cyclopropyl-N-(2-quinolin-3-ylethyl)purin-6-amine
CID 146140725
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441151

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine?
The IUPAC name of 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine (CID 136544652) is 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine is FC(F)COc1cccc(CNc2ncnc3c2ncn3C2CC2)c1.
What is the InChIKey of 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine?
The InChIKey is ARZQOCUMSNHLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c18-14(19)8-25-13-3-1-2-11(6-13)7-20-16-15-17(22-9-21-16)24(10-23-15)12-4-5-12/h1-3,6,9-10,12,14H,4-5,7-8H2,(H,20,21,22).
What are the key properties of 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine?
9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine has a molecular weight of 345.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 136544652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).