6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one

C25H26F2N8O2S — CID 166168877

About 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one

6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one (PubChem CID 166168877) has the molecular formula C25H26F2N8O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one
• PubChem CID: 166168877
• Molecular Formula: C25H26F2N8O2S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.19
• IUPAC Name: 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCNCC5)nc4)c(=O)c3c2)c1F
• InChI: InChI=1S/C25H26F2N8O2S/c1-3-33(2)38-32-21-7-5-19(26)23(22(21)27)37-17-4-6-20-18(12-17)24(36)35(15-31-20)16-13-29-25(30-14-16)34-10-8-28-9-11-34/h4-7,12-15,28,32H,3,8-11H2,1-2H3
• InChIKey: JMRUHIUZZFLBJX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one?

The IUPAC name of 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one (CID 166168877) is 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one.

What is the SMILES notation for 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one?

The canonical SMILES for 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCNCC5)nc4)c(=O)c3c2)c1F.

What is the InChIKey of 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one?

The InChIKey is JMRUHIUZZFLBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O2S/c1-3-33(2)38-32-21-7-5-19(26)23(22(21)27)37-17-4-6-20-18(12-17)24(36)35(15-31-20)16-13-29-25(30-14-16)34-10-8-28-9-11-34/h4-7,12-15,28,32H,3,8-11H2,1-2H3.

What are the key properties of 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one?

6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one has a molecular weight of 540.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one is sourced from PubChem (CID 166168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).