7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H21N9 — CID 163344998

IUPAC7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCCN(c3ccc4nccn4n3)CC2)c1C
InChIInChI=1S/C18H21N9/c1-13-14(2)22-18-20-12-21-27(18)17(13)25-8-3-7-24(10-11-25)16-5-4-15-19-6-9-26(15)23-16/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeyLMSCYXOTKZSARP-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.50
Rot. Bonds2

About 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 163344998) has the molecular formula C18H21N9 and a molecular weight of 363.43 g/mol. Its IUPAC name is 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID163344998
Molecular FormulaC18H21N9
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC Name7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCCN(c3ccc4nccn4n3)CC2)c1C
InChIInChI=1S/C18H21N9/c1-13-14(2)22-18-20-12-21-27(18)17(13)25-8-3-7-24(10-11-25)16-5-4-15-19-6-9-26(15)23-16/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeyLMSCYXOTKZSARP-UHFFFAOYSA-N
XLogP1.50
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 163344998) is 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CCCN(c3ccc4nccn4n3)CC2)c1C.
What is the InChIKey of 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LMSCYXOTKZSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9/c1-13-14(2)22-18-20-12-21-27(18)17(13)25-8-3-7-24(10-11-25)16-5-4-15-19-6-9-26(15)23-16/h4-6,9,12H,3,7-8,10-11H2,1-2H3.
What are the key properties of 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 363.43 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163344998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).