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

C22H17F3N4OS — CID 25138097

IUPACN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)16-3-1-2-15(12-16)21(30)29-17-6-4-14(5-7-17)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28)
InChIKeyLSCKUUOMMSYITN-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.62
Rot. Bonds6

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

N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25138097) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25138097
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)16-3-1-2-15(12-16)21(30)29-17-6-4-14(5-7-17)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28)
InChIKeyLSCKUUOMMSYITN-UHFFFAOYSA-N
XLogP5.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 25138097) is N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LSCKUUOMMSYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-22(24,25)16-3-1-2-15(12-16)21(30)29-17-6-4-14(5-7-17)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28).
What are the key properties of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 442.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25138097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).