6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline

C25H26F2N8O4S — CID 166168162

IUPAC6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCNCC5)nc4)c(=O)c3c2)c1F
InChIInChI=1S/C25H26F2N8O4S/c1-3-33(2)40(37,38)32-21-7-5-19(26)23(22(21)27)39-17-4-6-20-18(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
InChIKeyIJMHBIMZROXDAF-UHFFFAOYSA-N
MW572.60 g/mol
LogP2.26
Rot. Bonds8

About 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline

6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline (PubChem CID 166168162) has the molecular formula C25H26F2N8O4S and a molecular weight of 572.60 g/mol. Its IUPAC name is 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline.

Molecular Properties

Compound Name6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline
PubChem CID166168162
Molecular FormulaC25H26F2N8O4S
Molecular Weight572.60 g/mol
Exact Mass572.18
IUPAC Name6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCNCC5)nc4)c(=O)c3c2)c1F
InChIInChI=1S/C25H26F2N8O4S/c1-3-33(2)40(37,38)32-21-7-5-19(26)23(22(21)27)39-17-4-6-20-18(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
InChIKeyIJMHBIMZROXDAF-UHFFFAOYSA-N
XLogP2.26
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline?
The IUPAC name of 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline (CID 166168162) is 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline.
What is the SMILES notation for 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline?
The canonical SMILES for 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCNCC5)nc4)c(=O)c3c2)c1F.
What is the InChIKey of 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline?
The InChIKey is IJMHBIMZROXDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O4S/c1-3-33(2)40(37,38)32-21-7-5-19(26)23(22(21)27)39-17-4-6-20-18(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)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline?
6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline has a molecular weight of 572.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenoxy]-4-oxo-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazoline is sourced from PubChem (CID 166168162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).