tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate

C17H26N6O2 — CID 133300889

IUPACtert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1cc(N2CCC(CN(C)C(=O)OC(C)(C)C)C2)n2ncnc2n1
InChIInChI=1S/C17H26N6O2/c1-12-8-14(23-15(20-12)18-11-19-23)22-7-6-13(10-22)9-21(5)16(24)25-17(2,3)4/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyWUPWEEPEBKBBQM-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 133300889) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID133300889
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nametert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1cc(N2CCC(CN(C)C(=O)OC(C)(C)C)C2)n2ncnc2n1
InChIInChI=1S/C17H26N6O2/c1-12-8-14(23-15(20-12)18-11-19-23)22-7-6-13(10-22)9-21(5)16(24)25-17(2,3)4/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyWUPWEEPEBKBBQM-UHFFFAOYSA-N
XLogP2.13
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]ethanol
CID 115657951
7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 114800712
methyl 2-methyl-2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]propanoate
CID 133444639
N-cyclopropyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 166602280
(3S)-N-(cyclohexylmethyl)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687450
tert-butyl N-methyl-N-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
CID 133470232
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-ol
CID 18191380
(3S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 94173217
4-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603626
2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900344
tert-butyl N-methyl-N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]carbamate
CID 133300739
(3S)-N-cyclopentyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate (CID 133300889) is tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate is Cc1cc(N2CCC(CN(C)C(=O)OC(C)(C)C)C2)n2ncnc2n1.
What is the InChIKey of tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WUPWEEPEBKBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12-8-14(23-15(20-12)18-11-19-23)22-7-6-13(10-22)9-21(5)16(24)25-17(2,3)4/h8,11,13H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 346.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 133300889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).