N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C21H16F3N7S — CID 46883180

IUPACN-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31)
InChIKeyCCCMIDUAEDVYME-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.38
Rot. Bonds6

About N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 46883180) has the molecular formula C21H16F3N7S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID46883180
Molecular FormulaC21H16F3N7S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31)
InChIKeyCCCMIDUAEDVYME-UHFFFAOYSA-N
XLogP5.38
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CCCMIDUAEDVYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31).
What are the key properties of N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 455.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46883180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).