7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine

C18H21FN6 — CID 1447154

IUPAC7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESC[C@H]1CCC[C@H](C)N1c1ncnc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C18H21FN6/c1-12-6-5-7-13(2)25(12)18-16-17(20-11-21-18)24(23-22-16)10-14-8-3-4-9-15(14)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyAPAIDLLUHFHIPU-STQMWFEESA-N
MW340.41 g/mol
LogP3.18
Rot. Bonds3

About 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine

7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 1447154) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID1447154
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESC[C@H]1CCC[C@H](C)N1c1ncnc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C18H21FN6/c1-12-6-5-7-13(2)25(12)18-16-17(20-11-21-18)24(23-22-16)10-14-8-3-4-9-15(14)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyAPAIDLLUHFHIPU-STQMWFEESA-N
XLogP3.18
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
1-(azepan-1-yl)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7160700
3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 100991056
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol
CID 138018775
5-[[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 3230927
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
3-ethyl-7-[(2S)-2-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 7584319
(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
CID 1448108
3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141297
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 1447154) is 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine is C[C@H]1CCC[C@H](C)N1c1ncnc2c1nnn2Cc1ccccc1F.
What is the InChIKey of 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is APAIDLLUHFHIPU-STQMWFEESA-N. The full InChI is InChI=1S/C18H21FN6/c1-12-6-5-7-13(2)25(12)18-16-17(20-11-21-18)24(23-22-16)10-14-8-3-4-9-15(14)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 340.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 1447154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).