tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C22H27FN6O3 — CID 68588159

IUPACtert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2nccc3nc(Nc4ccc(F)cc4)nn23)CC1
InChIInChI=1S/C22H27FN6O3/c1-21(2,3)32-20(30)28-12-9-22(31,10-13-28)14-18-24-11-8-17-26-19(27-29(17)18)25-16-6-4-15(23)5-7-16/h4-8,11,31H,9-10,12-14H2,1-3H3,(H,25,27)
InChIKeyAHIZGNDCWKXRLS-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68588159) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68588159
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Nametert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2nccc3nc(Nc4ccc(F)cc4)nn23)CC1
InChIInChI=1S/C22H27FN6O3/c1-21(2,3)32-20(30)28-12-9-22(31,10-13-28)14-18-24-11-8-17-26-19(27-29(17)18)25-16-6-4-15(23)5-7-16/h4-8,11,31H,9-10,12-14H2,1-3H3,(H,25,27)
InChIKeyAHIZGNDCWKXRLS-UHFFFAOYSA-N
XLogP3.31
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 68588599
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
tert-butyl 4-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 134496740
tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
CID 68587043
tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70832496
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 68588159) is tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2nccc3nc(Nc4ccc(F)cc4)nn23)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is AHIZGNDCWKXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-21(2,3)32-20(30)28-12-9-22(31,10-13-28)14-18-24-11-8-17-26-19(27-29(17)18)25-16-6-4-15(23)5-7-16/h4-8,11,31H,9-10,12-14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68588159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).