4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C28H20F3N5O2S — CID 53346071

IUPAC4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc2c(Nc3ccccc3)ncnc12
InChIInChI=1S/C28H20F3N5O2S/c1-16-10-11-20(35-26(37)17-6-5-7-18(12-17)28(29,30)31)13-22(16)36-27(38)21-14-39-24-23(21)32-15-33-25(24)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,35,37)(H,36,38)(H,32,33,34)
InChIKeyMPTOEFZNXDBLST-UHFFFAOYSA-N
MW547.56 g/mol
LogP7.27
Rot. Bonds6

About 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53346071) has the molecular formula C28H20F3N5O2S and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID53346071
Molecular FormulaC28H20F3N5O2S
Molecular Weight547.56 g/mol
Exact Mass547.13
IUPAC Name4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc2c(Nc3ccccc3)ncnc12
InChIInChI=1S/C28H20F3N5O2S/c1-16-10-11-20(35-26(37)17-6-5-7-18(12-17)28(29,30)31)13-22(16)36-27(38)21-14-39-24-23(21)32-15-33-25(24)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,35,37)(H,36,38)(H,32,33,34)
InChIKeyMPTOEFZNXDBLST-UHFFFAOYSA-N
XLogP7.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclopropylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345848
4-(2-hydroxyethylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345425
4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345320
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 130182536
4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346387
4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345849
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
[4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate
CID 53345537
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151331
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 53346071) is 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc2c(Nc3ccccc3)ncnc12.
What is the InChIKey of 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MPTOEFZNXDBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O2S/c1-16-10-11-20(35-26(37)17-6-5-7-18(12-17)28(29,30)31)13-22(16)36-27(38)21-14-39-24-23(21)32-15-33-25(24)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,35,37)(H,36,38)(H,32,33,34).
What are the key properties of 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53346071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).