(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol

C17H20N6O — CID 138018775

IUPAC(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@@H](O)CN1c1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H20N6O/c1-12-7-8-14(24)10-22(12)16-15-17(19-11-18-16)23(21-20-15)9-13-5-3-2-4-6-13/h2-6,11-12,14,24H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyRPSGALKLWVGKRL-TZMCWYRMSA-N
MW324.39 g/mol
LogP1.62
Rot. Bonds3

About (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol

(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol (PubChem CID 138018775) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol
PubChem CID138018775
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@@H](O)CN1c1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H20N6O/c1-12-7-8-14(24)10-22(12)16-15-17(19-11-18-16)23(21-20-15)9-13-5-3-2-4-6-13/h2-6,11-12,14,24H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyRPSGALKLWVGKRL-TZMCWYRMSA-N
XLogP1.62
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
CID 154867708
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
3-benzyl-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228646
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
CID 4677502
3-ethyl-7-[(2S)-2-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 7584319
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 1447154
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol?
The IUPAC name of (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol (CID 138018775) is (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol.
What is the SMILES notation for (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol?
The canonical SMILES for (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol is C[C@@H]1CC[C@@H](O)CN1c1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol?
The InChIKey is RPSGALKLWVGKRL-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-7-8-14(24)10-22(12)16-15-17(19-11-18-16)23(21-20-15)9-13-5-3-2-4-6-13/h2-6,11-12,14,24H,7-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol?
(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol has a molecular weight of 324.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol is sourced from PubChem (CID 138018775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).