5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine

C17H23N7O — CID 121320493

IUPAC5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC1(C)COC1
InChIInChI=1S/C17H23N7O/c1-16(2,3)15-19-12(11-6-7-18-23(11)5)13-14(20-15)24(22-21-13)8-17(4)9-25-10-17/h6-7H,8-10H2,1-5H3
InChIKeyNDEFFWXIFBXUDE-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.96
Rot. Bonds3

About 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (PubChem CID 121320493) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
PubChem CID121320493
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC1(C)COC1
InChIInChI=1S/C17H23N7O/c1-16(2,3)15-19-12(11-6-7-18-23(11)5)13-14(20-15)24(22-21-13)8-17(4)9-25-10-17/h6-7H,8-10H2,1-5H3
InChIKeyNDEFFWXIFBXUDE-UHFFFAOYSA-N
XLogP1.96
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519
3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 121320506
6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 86683364
2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrazol-3-amine
CID 130685382
7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
CID 121320473
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
2-tert-butyl-N-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-amine
CID 80952490
4-[amino-[(2-chlorophenyl)methyl]amino]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
2,6-ditert-butyl-4-(2-methylpyrazol-3-yl)phenol
CID 135964980
1-ethyl-5-(2-methylpyrazol-3-yl)triazol-4-amine
CID 165474795

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (CID 121320493) is 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is Cn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC1(C)COC1.
What is the InChIKey of 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is NDEFFWXIFBXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-16(2,3)15-19-12(11-6-7-18-23(11)5)13-14(20-15)24(22-21-13)8-17(4)9-25-10-17/h6-7H,8-10H2,1-5H3.
What are the key properties of 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 341.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).