3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid

C19H17F3N4O5S — CID 175696479

IUPAC3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccsc3C(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C19H17F3N4O5S/c1-29-12-6-9(7-13(30-2)14(12)31-3)24-18-23-8-10(19(20,21)22)16(26-18)25-11-4-5-32-15(11)17(27)28/h4-8H,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyPQLXFFQJPLBELQ-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.77
Rot. Bonds8

About 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid

3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 175696479) has the molecular formula C19H17F3N4O5S and a molecular weight of 470.43 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
PubChem CID175696479
Molecular FormulaC19H17F3N4O5S
Molecular Weight470.43 g/mol
Exact Mass470.09
IUPAC Name3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccsc3C(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C19H17F3N4O5S/c1-29-12-6-9(7-13(30-2)14(12)31-3)24-18-23-8-10(19(20,21)22)16(26-18)25-11-4-5-32-15(11)17(27)28/h4-8H,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyPQLXFFQJPLBELQ-UHFFFAOYSA-N
XLogP4.77
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 59606250
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
CID 129132695
3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296
2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 24967726
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
CID 68796093

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid (CID 175696479) is 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid is COc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccsc3C(=O)O)n2)cc(OC)c1OC.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is PQLXFFQJPLBELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5S/c1-29-12-6-9(7-13(30-2)14(12)31-3)24-18-23-8-10(19(20,21)22)16(26-18)25-11-4-5-32-15(11)17(27)28/h4-8H,1-3H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 470.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 175696479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).