tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C24H32N6O4 — CID 176907299

IUPACtert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESC#CCn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C24H32N6O4/c1-6-10-29-18(7-2)19(27-11-13-28(14-12-27)23(32)34-24(3,4)5)21(31)30-22(29)25-20(26-30)17-8-15-33-16-9-17/h1,8H,7,9-16H2,2-5H3
InChIKeyMPLPDDODCYATBJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 176907299) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID176907299
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESC#CCn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C24H32N6O4/c1-6-10-29-18(7-2)19(27-11-13-28(14-12-27)23(32)34-24(3,4)5)21(31)30-22(29)25-20(26-30)17-8-15-33-16-9-17/h1,8H,7,9-16H2,2-5H3
InChIKeyMPLPDDODCYATBJ-UHFFFAOYSA-N
XLogP1.95
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde
CID 177031096
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140482
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140510
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140955
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140997
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-(2-trimethylsilylethoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 171513529
tert-butyl (1S,6S)-5-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 171513544
ethyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513674
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 171513707
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513822
tert-butyl 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetate
CID 171622999
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 171623058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 176907299) is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is C#CCn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc12.
What is the InChIKey of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is MPLPDDODCYATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-6-10-29-18(7-2)19(27-11-13-28(14-12-27)23(32)34-24(3,4)5)21(31)30-22(29)25-20(26-30)17-8-15-33-16-9-17/h1,8H,7,9-16H2,2-5H3.
What are the key properties of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176907299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).