6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C17H12BrF3N8 — CID 118095510

IUPAC6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc2ncc(Br)cc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H12BrF3N8/c1-8-24-13-12(6-10(18)7-23-13)29(8)16-27-14(22)26-15(28-16)25-11-4-2-9(3-5-11)17(19,20)21/h2-7H,1H3,(H3,22,25,26,27,28)
InChIKeyPQTGCLOWTKLZKE-UHFFFAOYSA-N
MW465.24 g/mol
LogP4.02
Rot. Bonds3

About 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 118095510) has the molecular formula C17H12BrF3N8 and a molecular weight of 465.24 g/mol. Its IUPAC name is 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID118095510
Molecular FormulaC17H12BrF3N8
Molecular Weight465.24 g/mol
Exact Mass464.03
IUPAC Name6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc2ncc(Br)cc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H12BrF3N8/c1-8-24-13-12(6-10(18)7-23-13)29(8)16-27-14(22)26-15(28-16)25-11-4-2-9(3-5-11)17(19,20)21/h2-7H,1H3,(H3,22,25,26,27,28)
InChIKeyPQTGCLOWTKLZKE-UHFFFAOYSA-N
XLogP4.02
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 118095510) is 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is Cc1nc2ncc(Br)cc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PQTGCLOWTKLZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N8/c1-8-24-13-12(6-10(18)7-23-13)29(8)16-27-14(22)26-15(28-16)25-11-4-2-9(3-5-11)17(19,20)21/h2-7H,1H3,(H3,22,25,26,27,28).
What are the key properties of 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 465.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118095510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).