2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (PubChem CID 176929300) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name	2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
PubChem CID	176929300
Molecular Formula	C26H31N7O4S
Molecular Weight	537.65 g/mol
Exact Mass	537.22
IUPAC Name	2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
SMILES	CCc1c(N2CCN(C(=O)c3ccccc3NSC)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChI	InChI=1S/C26H31N7O4S/c1-3-21-22(30-10-12-31(13-11-30)24(35)19-6-4-5-7-20(19)29-38-2)25(36)33-26(32(21)14-15-34)27-23(28-33)18-8-16-37-17-9-18/h4-8,15,29H,3,9-14,16-17H2,1-2H3
InChIKey	WAGHVSAKISEQOD-UHFFFAOYSA-N
XLogP	2.11
TPSA	114.07 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (CID 176929300) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is CCc1c(N2CCN(C(=O)c3ccccc3NSC)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The InChIKey is WAGHVSAKISEQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-3-21-22(30-10-12-31(13-11-30)24(35)19-6-4-5-7-20(19)29-38-2)25(36)33-26(32(21)14-15-34)27-23(28-33)18-8-16-37-17-9-18/h4-8,15,29H,3,9-14,16-17H2,1-2H3.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde has a molecular weight of 537.65 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 176929300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).