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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Related Compounds

8-chloro-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-6-(trifluoromethyl)quinazolin-4-amine
CID 166567992
6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine
CID 166568131
6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine
CID 166568136
6-bromo-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-8-(trifluoromethoxy)quinazolin-4-amine
CID 166567944
8-bromo-6-chloro-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine
CID 166568044
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
2-(4-bromo-1-methylpyrazol-3-yl)-5-(difluoromethoxy)pyridine
CID 162760811
6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 155339984
6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298613
3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 164792439
3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 164792434

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).