7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C34H24ClF3N6O4S — CID 164515661

IUPAC7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4cnc(C)nc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C34H24ClF3N6O4S/c1-15-9-21(31-30(41-15)24(14-49-31)33(46)47)20-10-19(35)5-6-27(20)48-8-7-44-18(4)43-26-11-25(34(36,37)38)28(22(12-39)29(26)32(44)45)23-13-40-17(3)42-16(23)2/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,46,47)
InChIKeyDUOIPTBTLNHSGZ-UHFFFAOYSA-N
MW705.12 g/mol
LogP7.68
Rot. Bonds7

About 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515661) has the molecular formula C34H24ClF3N6O4S and a molecular weight of 705.12 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID164515661
Molecular FormulaC34H24ClF3N6O4S
Molecular Weight705.12 g/mol
Exact Mass704.12
IUPAC Name7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4cnc(C)nc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
InChIInChI=1S/C34H24ClF3N6O4S/c1-15-9-21(31-30(41-15)24(14-49-31)33(46)47)20-10-19(35)5-6-27(20)48-8-7-44-18(4)43-26-11-25(34(36,37)38)28(22(12-39)29(26)32(44)45)23-13-40-17(3)42-16(23)2/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,46,47)
InChIKeyDUOIPTBTLNHSGZ-UHFFFAOYSA-N
XLogP7.68
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.12
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515661) is 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4cnc(C)nc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is DUOIPTBTLNHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF3N6O4S/c1-15-9-21(31-30(41-15)24(14-49-31)33(46)47)20-10-19(35)5-6-27(20)48-8-7-44-18(4)43-26-11-25(34(36,37)38)28(22(12-39)29(26)32(44)45)23-13-40-17(3)42-16(23)2/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,46,47).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 705.12 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[5-cyano-6-(2,4-dimethylpyrimidin-5-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).