3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine

C12H12FN7 — CID 19767722

IUPAC3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCNc1nc(N)nc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C12H12FN7/c1-15-10-9-11(17-12(14)16-10)20(19-18-9)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H3,14,15,16,17)
InChIKeyDDVVTNAUSKQFFZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.03
Rot. Bonds3

About 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine

3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 19767722) has the molecular formula C12H12FN7 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID19767722
Molecular FormulaC12H12FN7
Molecular Weight273.28 g/mol
Exact Mass273.11
IUPAC Name3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCNc1nc(N)nc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C12H12FN7/c1-15-10-9-11(17-12(14)16-10)20(19-18-9)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H3,14,15,16,17)
InChIKeyDDVVTNAUSKQFFZ-UHFFFAOYSA-N
XLogP1.03
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 100991056
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
N-[[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]acetamide;3-[(2-fluorophenyl)methyl]-7-(1,3-oxazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 162229792
5-[[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 3230927
1-[(2-fluorophenyl)methyl]-N,4-dimethylimidazol-2-amine
CID 106559102
3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine
CID 5017475
4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
CID 10691342
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide
CID 86592467
(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
CID 1448108
3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 19767722) is 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine is CNc1nc(N)nc2c1nnn2Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is DDVVTNAUSKQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN7/c1-15-10-9-11(17-12(14)16-10)20(19-18-9)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H3,14,15,16,17).
What are the key properties of 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine?
3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 273.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 19767722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).