3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

C28H20ClF3N6O3 — CID 164515641

IUPAC3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCC(=O)c1cnn2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cc(C(F)(F)F)cc(C#N)c4c3=O)cc(C)nc12
InChIInChI=1S/C28H20ClF3N6O3/c1-14-8-23(38-26(35-14)21(13-34-38)15(2)39)20-11-19(29)4-5-24(20)41-7-6-37-16(3)36-22-10-18(28(30,31)32)9-17(12-33)25(22)27(37)40/h4-5,8-11,13H,6-7H2,1-3H3
InChIKeyAUCRWIBONZQXDS-UHFFFAOYSA-N
MW580.95 g/mol
LogP5.55
Rot. Bonds6

About 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (PubChem CID 164515641) has the molecular formula C28H20ClF3N6O3 and a molecular weight of 580.95 g/mol. Its IUPAC name is 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
PubChem CID164515641
Molecular FormulaC28H20ClF3N6O3
Molecular Weight580.95 g/mol
Exact Mass580.12
IUPAC Name3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCC(=O)c1cnn2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cc(C(F)(F)F)cc(C#N)c4c3=O)cc(C)nc12
InChIInChI=1S/C28H20ClF3N6O3/c1-14-8-23(38-26(35-14)21(13-34-38)15(2)39)20-11-19(29)4-5-24(20)41-7-6-37-16(3)36-22-10-18(28(30,31)32)9-17(12-33)25(22)27(37)40/h4-5,8-11,13H,6-7H2,1-3H3
InChIKeyAUCRWIBONZQXDS-UHFFFAOYSA-N
XLogP5.55
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.95
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile with MolForge

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Related Compounds

CID 164515875
CID 164515875
CID 164515876
CID 164515876
CID 164515877
CID 164515877
CID 4415225
CID 4415225
CID 164711437
CID 164711437

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The IUPAC name of 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (CID 164515641) is 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.
What is the SMILES notation for 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The canonical SMILES for 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is CC(=O)c1cnn2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cc(C(F)(F)F)cc(C#N)c4c3=O)cc(C)nc12.
What is the InChIKey of 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The InChIKey is AUCRWIBONZQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O3/c1-14-8-23(38-26(35-14)21(13-34-38)15(2)39)20-11-19(29)4-5-24(20)41-7-6-37-16(3)36-22-10-18(28(30,31)32)9-17(12-33)25(22)27(37)40/h4-5,8-11,13H,6-7H2,1-3H3.
What are the key properties of 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile has a molecular weight of 580.95 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-acetyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is sourced from PubChem (CID 164515641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).