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

C23H32N6O5 — CID 171622999

IUPACtert-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
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)OC(C)(C)C)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C23H32N6O5/c1-15-19(27-10-8-26(9-11-27)16(2)30)21(32)29-22(28(15)14-18(31)34-23(3,4)5)24-20(25-29)17-6-12-33-13-7-17/h6H,7-14H2,1-5H3
InChIKeyOIDPCNZEJUHMEY-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.01
Rot. Bonds4

About 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

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 (PubChem CID 171622999) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171622999
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Nametert-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
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)OC(C)(C)C)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C23H32N6O5/c1-15-19(27-10-8-26(9-11-27)16(2)30)21(32)29-22(28(15)14-18(31)34-23(3,4)5)24-20(25-29)17-6-12-33-13-7-17/h6H,7-14H2,1-5H3
InChIKeyOIDPCNZEJUHMEY-UHFFFAOYSA-N
XLogP1.01
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2c(C)n(CC(=O)OC(C)(C)C)c3nc(C4=CCOCC4)nn3c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is OIDPCNZEJUHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-15-19(27-10-8-26(9-11-27)16(2)30)21(32)29-22(28(15)14-18(31)34-23(3,4)5)24-20(25-29)17-6-12-33-13-7-17/h6H,7-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171622999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).