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

C18H22ClN7 — CID 126910547

IUPAC6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1ccc2nnc(C3CCN(c4ncc(Cl)cn4)CC3)n2n1
InChIInChI=1S/C18H22ClN7/c1-18(2,3)14-4-5-15-22-23-16(26(15)24-14)12-6-8-25(9-7-12)17-20-10-13(19)11-21-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyAQKHTMABBKFSAI-UHFFFAOYSA-N
MW371.88 g/mol
LogP3.25
Rot. Bonds2

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

6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126910547) has the molecular formula C18H22ClN7 and a molecular weight of 371.88 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126910547
Molecular FormulaC18H22ClN7
Molecular Weight371.88 g/mol
Exact Mass371.16
IUPAC Name6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1ccc2nnc(C3CCN(c4ncc(Cl)cn4)CC3)n2n1
InChIInChI=1S/C18H22ClN7/c1-18(2,3)14-4-5-15-22-23-16(26(15)24-14)12-6-8-25(9-7-12)17-20-10-13(19)11-21-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyAQKHTMABBKFSAI-UHFFFAOYSA-N
XLogP3.25
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-tert-butyl-3-(1-pyrazin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910534
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-3-methylquinoxaline
CID 126910588
N,N-dimethyl-3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912206
6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910669
4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 126910785
4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 126910867
[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126910484
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910617
6-tert-butyl-3-[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910816
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 126910795
6-tert-butyl-3-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910569

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 126910547) is 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1ccc2nnc(C3CCN(c4ncc(Cl)cn4)CC3)n2n1.
What is the InChIKey of 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is AQKHTMABBKFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7/c1-18(2,3)14-4-5-15-22-23-16(26(15)24-14)12-6-8-25(9-7-12)17-20-10-13(19)11-21-17/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 371.88 g/mol, XLogP of 3.25, 2 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-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126910547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).