6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H12F3N7 — CID 131961481

IUPAC6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2Cc3cncnc3C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C14H12F3N7/c1-7-8(2)12(23-4-9-3-18-6-19-10(9)5-23)22-24-11(7)20-21-13(24)14(15,16)17/h3,6H,4-5H2,1-2H3
InChIKeyGLYOKEINFGZUDP-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.07
Rot. Bonds1

About 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 131961481) has the molecular formula C14H12F3N7 and a molecular weight of 335.29 g/mol. Its IUPAC name is 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID131961481
Molecular FormulaC14H12F3N7
Molecular Weight335.29 g/mol
Exact Mass335.11
IUPAC Name6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2Cc3cncnc3C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C14H12F3N7/c1-7-8(2)12(23-4-9-3-18-6-19-10(9)5-23)22-24-11(7)20-21-13(24)14(15,16)17/h3,6H,4-5H2,1-2H3
InChIKeyGLYOKEINFGZUDP-UHFFFAOYSA-N
XLogP2.07
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 131961481) is 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(N2Cc3cncnc3C2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GLYOKEINFGZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7/c1-7-8(2)12(23-4-9-3-18-6-19-10(9)5-23)22-24-11(7)20-21-13(24)14(15,16)17/h3,6H,4-5H2,1-2H3.
What are the key properties of 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 335.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 131961481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).