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

C23H27N9O4 — CID 122667483

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(O)C5)nn34)cn2)C1
InChIInChI=1S/C23H27N9O4/c1-22(2,3)36-21(35)30-12-23(13-30,5-6-24)31-11-15(10-26-31)18-25-7-4-17-27-20(29-32(17)18)28-19(34)14-8-16(33)9-14/h4,7,10-11,14,16,33H,5,8-9,12-13H2,1-3H3,(H,28,29,34)
InChIKeyUAAUCRXUHCXAQV-UHFFFAOYSA-N
MW493.53 g/mol
LogP1.56
Rot. Bonds5

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

tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 122667483) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID122667483
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(O)C5)nn34)cn2)C1
InChIInChI=1S/C23H27N9O4/c1-22(2,3)36-21(35)30-12-23(13-30,5-6-24)31-11-15(10-26-31)18-25-7-4-17-27-20(29-32(17)18)28-19(34)14-8-16(33)9-14/h4,7,10-11,14,16,33H,5,8-9,12-13H2,1-3H3,(H,28,29,34)
InChIKeyUAAUCRXUHCXAQV-UHFFFAOYSA-N
XLogP1.56
TPSA163.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 122667483) is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(O)C5)nn34)cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is UAAUCRXUHCXAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-22(2,3)36-21(35)30-12-23(13-30,5-6-24)31-11-15(10-26-31)18-25-7-4-17-27-20(29-32(17)18)28-19(34)14-8-16(33)9-14/h4,7,10-11,14,16,33H,5,8-9,12-13H2,1-3H3,(H,28,29,34).
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3-hydroxycyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 122667483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).