tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

C18H21N9O2 — CID 122667515

IUPACtert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(N)nn34)cn2)C1
InChIInChI=1S/C18H21N9O2/c1-17(2,3)29-16(28)25-10-18(11-25,5-6-19)26-9-12(8-22-26)14-21-7-4-13-23-15(20)24-27(13)14/h4,7-9H,5,10-11H2,1-3H3,(H2,20,24)
InChIKeyKMQWAOHEIKYYIJ-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 122667515) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID122667515
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(N)nn34)cn2)C1
InChIInChI=1S/C18H21N9O2/c1-17(2,3)29-16(28)25-10-18(11-25,5-6-19)26-9-12(8-22-26)14-21-7-4-13-23-15(20)24-27(13)14/h4,7-9H,5,10-11H2,1-3H3,(H2,20,24)
InChIKeyKMQWAOHEIKYYIJ-UHFFFAOYSA-N
XLogP1.43
TPSA140.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (CID 122667515) is tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(N)nn34)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is KMQWAOHEIKYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c1-17(2,3)29-16(28)25-10-18(11-25,5-6-19)26-9-12(8-22-26)14-21-7-4-13-23-15(20)24-27(13)14/h4,7-9H,5,10-11H2,1-3H3,(H2,20,24).
What are the key properties of tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 122667515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).