7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C21H32N6O2 — CID 51584022

IUPAC7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCN1CCC(N(C[C@@H]2CCCO2)C(=O)c2cc(C(C)(C)C)n3ncnc3n2)CC1
InChIInChI=1S/C21H32N6O2/c1-21(2,3)18-12-17(24-20-22-14-23-27(18)20)19(28)26(13-16-6-5-11-29-16)15-7-9-25(4)10-8-15/h12,14-16H,5-11,13H2,1-4H3/t16-/m0/s1
InChIKeyAJMNEBLBQMNZAB-INIZCTEOSA-N
MW400.53 g/mol
LogP2.14
Rot. Bonds4

About 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 51584022) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID51584022
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCN1CCC(N(C[C@@H]2CCCO2)C(=O)c2cc(C(C)(C)C)n3ncnc3n2)CC1
InChIInChI=1S/C21H32N6O2/c1-21(2,3)18-12-17(24-20-22-14-23-27(18)20)19(28)26(13-16-6-5-11-29-16)15-7-9-25(4)10-8-15/h12,14-16H,5-11,13H2,1-4H3/t16-/m0/s1
InChIKeyAJMNEBLBQMNZAB-INIZCTEOSA-N
XLogP2.14
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 46968805
1-(1-methylpiperidin-4-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
CID 40641442
4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46968699
N-methyl-N-[[(2S)-oxan-2-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 95580694
2-(2,6-dimethylquinolin-4-yl)oxy-N-(1-methylpiperidin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51586358
N-(1-methylpiperidin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 92607961
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25491166
oxolan-2-yl-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 46954977
2-(aminomethyl)-N-(4-methylcyclohexyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 119805648
5-[[(2R)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 125153508
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
5-amino-N-cyclopentyl-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 120636361

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 51584022) is 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is CN1CCC(N(C[C@@H]2CCCO2)C(=O)c2cc(C(C)(C)C)n3ncnc3n2)CC1.
What is the InChIKey of 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is AJMNEBLBQMNZAB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-21(2,3)18-12-17(24-20-22-14-23-27(18)20)19(28)26(13-16-6-5-11-29-16)15-7-9-25(4)10-8-15/h12,14-16H,5-11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 51584022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).