N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C22H17F3N6S — CID 46883135

IUPACN-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C22H17F3N6S/c23-22(24,25)14-3-6-16-18(11-14)31-21(30-16)29-15-4-1-13(2-5-15)7-9-26-20-19-17(8-10-32-19)27-12-28-20/h1-6,8,10-12H,7,9H2,(H,26,27,28)(H2,29,30,31)
InChIKeyKJNIEZXVUCYTSQ-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.98
Rot. Bonds6

About N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 46883135) has the molecular formula C22H17F3N6S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID46883135
Molecular FormulaC22H17F3N6S
Molecular Weight454.48 g/mol
Exact Mass454.12
IUPAC NameN-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C22H17F3N6S/c23-22(24,25)14-3-6-16-18(11-14)31-21(30-16)29-15-4-1-13(2-5-15)7-9-26-20-19-17(8-10-32-19)27-12-28-20/h1-6,8,10-12H,7,9H2,(H,26,27,28)(H2,29,30,31)
InChIKeyKJNIEZXVUCYTSQ-UHFFFAOYSA-N
XLogP5.98
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 46883135) is N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KJNIEZXVUCYTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6S/c23-22(24,25)14-3-6-16-18(11-14)31-21(30-16)29-15-4-1-13(2-5-15)7-9-26-20-19-17(8-10-32-19)27-12-28-20/h1-6,8,10-12H,7,9H2,(H,26,27,28)(H2,29,30,31).
What are the key properties of N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 454.48 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46883135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).