6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H25N7 — CID 126910669

IUPAC6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1ccc2nnc(C3CCN(Cc4cncnc4)CC3)n2n1
InChIInChI=1S/C19H25N7/c1-19(2,3)16-4-5-17-22-23-18(26(17)24-16)15-6-8-25(9-7-15)12-14-10-20-13-21-11-14/h4-5,10-11,13,15H,6-9,12H2,1-3H3
InChIKeyKWIKFLHKUGSUCM-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.59
Rot. Bonds3

About 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126910669) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126910669
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1ccc2nnc(C3CCN(Cc4cncnc4)CC3)n2n1
InChIInChI=1S/C19H25N7/c1-19(2,3)16-4-5-17-22-23-18(26(17)24-16)15-6-8-25(9-7-15)12-14-10-20-13-21-11-14/h4-5,10-11,13,15H,6-9,12H2,1-3H3
InChIKeyKWIKFLHKUGSUCM-UHFFFAOYSA-N
XLogP2.59
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 126910675
5-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910725
6-tert-butyl-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910574
6-tert-butyl-3-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910569
6-tert-butyl-3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910639
6-tert-butyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910582
6-tert-butyl-3-(1-pyrazin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910534
1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 126910752
6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910547
3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
CID 126910718
3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
CID 126910659

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 126910669) is 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1ccc2nnc(C3CCN(Cc4cncnc4)CC3)n2n1.
What is the InChIKey of 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KWIKFLHKUGSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7/c1-19(2,3)16-4-5-17-22-23-18(26(17)24-16)15-6-8-25(9-7-15)12-14-10-20-13-21-11-14/h4-5,10-11,13,15H,6-9,12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 351.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126910669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).