8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine

C21H14BrF5N6O — CID 166567899

IUPAC8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine
SMILESCC(Nc1ncnc2c(Br)cc(C(F)(F)F)cc12)c1nccnc1-c1ccc(OC(F)F)cn1
InChIInChI=1S/C21H14BrF5N6O/c1-10(16-18(29-5-4-28-16)15-3-2-12(8-30-15)34-20(23)24)33-19-13-6-11(21(25,26)27)7-14(22)17(13)31-9-32-19/h2-10,20H,1H3,(H,31,32,33)
InChIKeyXSPCMFUVWUUABX-UHFFFAOYSA-N
MW541.28 g/mol
LogP6.04
Rot. Bonds6

About 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine

8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 166567899) has the molecular formula C21H14BrF5N6O and a molecular weight of 541.28 g/mol. Its IUPAC name is 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine
PubChem CID166567899
Molecular FormulaC21H14BrF5N6O
Molecular Weight541.28 g/mol
Exact Mass540.03
IUPAC Name8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine
SMILESCC(Nc1ncnc2c(Br)cc(C(F)(F)F)cc12)c1nccnc1-c1ccc(OC(F)F)cn1
InChIInChI=1S/C21H14BrF5N6O/c1-10(16-18(29-5-4-28-16)15-3-2-12(8-30-15)34-20(23)24)33-19-13-6-11(21(25,26)27)7-14(22)17(13)31-9-32-19/h2-10,20H,1H3,(H,31,32,33)
InChIKeyXSPCMFUVWUUABX-UHFFFAOYSA-N
XLogP6.04
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine (CID 166567899) is 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine is CC(Nc1ncnc2c(Br)cc(C(F)(F)F)cc12)c1nccnc1-c1ccc(OC(F)F)cn1.
What is the InChIKey of 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is XSPCMFUVWUUABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF5N6O/c1-10(16-18(29-5-4-28-16)15-3-2-12(8-30-15)34-20(23)24)33-19-13-6-11(21(25,26)27)7-14(22)17(13)31-9-32-19/h2-10,20H,1H3,(H,31,32,33).
What are the key properties of 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine?
8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 541.28 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 166567899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).