3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide

C26H20F3N5OS — CID 130182559

IUPAC3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N)cc(C(F)(F)F)c2)cc1C#Cc1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C26H20F3N5OS/c1-14-2-5-21(34-25(35)17-8-18(26(27,28)29)11-19(30)9-17)10-15(14)3-4-16-12-36-23-22(16)31-13-32-24(23)33-20-6-7-20/h2,5,8-13,20H,6-7,30H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyZROOCFDAVIDOBA-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.83
Rot. Bonds4

About 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide

3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 130182559) has the molecular formula C26H20F3N5OS and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
PubChem CID130182559
Molecular FormulaC26H20F3N5OS
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Name3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N)cc(C(F)(F)F)c2)cc1C#Cc1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C26H20F3N5OS/c1-14-2-5-21(34-25(35)17-8-18(26(27,28)29)11-19(30)9-17)10-15(14)3-4-16-12-36-23-22(16)31-13-32-24(23)33-20-6-7-20/h2,5,8-13,20H,6-7,30H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyZROOCFDAVIDOBA-UHFFFAOYSA-N
XLogP5.83
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclopropylamino)-N-[5-[[3-(ethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346387
4-(cyclopropylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345848
4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345849
4-(cyclopropylamino)-N-[5-[[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 67360428
[4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate
CID 53345537
3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid
CID 123823513
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-(cyclopropylamino)-N-[2-methyl-5-[2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 147679538
ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate
CID 71076419
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 11553181

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (CID 130182559) is 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N)cc(C(F)(F)F)c2)cc1C#Cc1csc2c(NC3CC3)ncnc12.
What is the InChIKey of 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZROOCFDAVIDOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5OS/c1-14-2-5-21(34-25(35)17-8-18(26(27,28)29)11-19(30)9-17)10-15(14)3-4-16-12-36-23-22(16)31-13-32-24(23)33-20-6-7-20/h2,5,8-13,20H,6-7,30H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 507.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130182559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).