N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide

C23H17F3N4O2S — CID 58601096

IUPACN-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=Cc1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)17-3-1-2-15(11-17)22(32)30-18-5-4-14(10-16(18)12-31)6-8-27-21-20-19(7-9-33-20)28-13-29-21/h1-5,7,9-13H,6,8H2,(H,30,32)(H,27,28,29)
InChIKeyTZABLYCJPUMZGQ-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.43
Rot. Bonds7

About N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58601096) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58601096
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC NameN-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=Cc1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)17-3-1-2-15(11-17)22(32)30-18-5-4-14(10-16(18)12-31)6-8-27-21-20-19(7-9-33-20)28-13-29-21/h1-5,7,9-13H,6,8H2,(H,30,32)(H,27,28,29)
InChIKeyTZABLYCJPUMZGQ-UHFFFAOYSA-N
XLogP5.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate
CID 70966187
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 88954317
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 170560489
N-(2-pyridin-4-ylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 54943655
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86603175
N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 130404645
N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 46883180
4-(2-hydroxyethylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345425
N-[2-[4-(2-phenylethoxy)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 23631937
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
CID 141153218

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 58601096) is N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is O=Cc1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TZABLYCJPUMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c24-23(25,26)17-3-1-2-15(11-17)22(32)30-18-5-4-14(10-16(18)12-31)6-8-27-21-20-19(7-9-33-20)28-13-29-21/h1-5,7,9-13H,6,8H2,(H,30,32)(H,27,28,29).
What are the key properties of N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 470.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58601096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).