3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one

C21H21F2N7O2 — CID 126950371

About 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950371) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one
• PubChem CID: 126950371
• Molecular Formula: C21H21F2N7O2
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.17
• IUPAC Name: 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one
• SMILES: COCc1cc(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)n2ncnc2n1
• InChI: InChI=1S/C21H21F2N7O2/c1-32-11-13-9-18(30-21(26-13)24-12-25-30)28-8-4-7-16(28)19-27-15-6-3-2-5-14(15)20(31)29(19)10-17(22)23/h2-3,5-6,9,12,16-17H,4,7-8,10-11H2,1H3
• InChIKey: ABSFQAARVAVRGG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 90.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one (CID 126950371) is 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one is COCc1cc(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)n2ncnc2n1.

What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one?

The InChIKey is ABSFQAARVAVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c1-32-11-13-9-18(30-21(26-13)24-12-25-30)28-8-4-7-16(28)19-27-15-6-3-2-5-14(15)20(31)29(19)10-17(22)23/h2-3,5-6,9,12,16-17H,4,7-8,10-11H2,1H3.

What are the key properties of 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 441.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethyl)-2-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).