8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C29H17BrF7N11 — CID 160538645

IUPAC8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(F)cc2F)c(Br)c2nncn12
InChIInChI=1S/C18H11F5N6.C11H6BrF2N5/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2-7H,1H3,(H2,24,27);1-4H,(H2,15,17)
InChIKeyQWMGOXBKUXQRCV-UHFFFAOYSA-N
MW732.42 g/mol
LogP6.46
Rot. Bonds3

About 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 160538645) has the molecular formula C29H17BrF7N11 and a molecular weight of 732.42 g/mol. Its IUPAC name is 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID160538645
Molecular FormulaC29H17BrF7N11
Molecular Weight732.42 g/mol
Exact Mass731.07
IUPAC Name8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(F)cc2F)c(Br)c2nncn12
InChIInChI=1S/C18H11F5N6.C11H6BrF2N5/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2-7H,1H3,(H2,24,27);1-4H,(H2,15,17)
InChIKeyQWMGOXBKUXQRCV-UHFFFAOYSA-N
XLogP6.46
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.42
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Related Compounds

Avapritinib
CID 118023034
3-(6-(2-(4-Fluorophenyl)pyrrolidin-1-yl)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158658
2-[(3-Fluoro-2-pyridinyl)methyl]-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 156821415
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
CID 118032897
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032917
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032918
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032942
(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine
CID 118032947
(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine
CID 118032949
4-(3-(4-fluorobenzyl)-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146079
US9670208, Example 317 4-(3-((4,4-difluorocyclohexyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118217096
4-(3-(4-fluorobenzyl)-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 136996841

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 160538645) is 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(F)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(F)cc2F)c(Br)c2nncn12.
What is the InChIKey of 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is QWMGOXBKUXQRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N6.C11H6BrF2N5/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2-7H,1H3,(H2,24,27);1-4H,(H2,15,17).
What are the key properties of 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 732.42 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 160538645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).