tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

C25H33N7O3 — CID 68588599

IUPACtert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(Nc2nc3ccnc(CCC4CCN(C(=O)OC(C)(C)C)CC4)n3n2)cc1
InChIInChI=1S/C25H33N7O3/c1-25(2,3)35-24(34)31-15-12-17(13-16-31)5-10-20-27-14-11-21-29-23(30-32(20)21)28-19-8-6-18(7-9-19)22(33)26-4/h6-9,11,14,17H,5,10,12-13,15-16H2,1-4H3,(H,26,33)(H,28,30)
InChIKeyNYLJWAZBIGDRRC-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68588599) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
PubChem CID68588599
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Nametert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(Nc2nc3ccnc(CCC4CCN(C(=O)OC(C)(C)C)CC4)n3n2)cc1
InChIInChI=1S/C25H33N7O3/c1-25(2,3)35-24(34)31-15-12-17(13-16-31)5-10-20-27-14-11-21-29-23(30-32(20)21)28-19-8-6-18(7-9-19)22(33)26-4/h6-9,11,14,17H,5,10,12-13,15-16H2,1-4H3,(H,26,33)(H,28,30)
InChIKeyNYLJWAZBIGDRRC-UHFFFAOYSA-N
XLogP3.81
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
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-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (CID 68588599) is tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is CNC(=O)c1ccc(Nc2nc3ccnc(CCC4CCN(C(=O)OC(C)(C)C)CC4)n3n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is NYLJWAZBIGDRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-25(2,3)35-24(34)31-15-12-17(13-16-31)5-10-20-27-14-11-21-29-23(30-32(20)21)28-19-8-6-18(7-9-19)22(33)26-4/h6-9,11,14,17H,5,10,12-13,15-16H2,1-4H3,(H,26,33)(H,28,30).
What are the key properties of tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68588599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).