N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H22N8 — CID 126912084

IUPACN,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C)c1ccc2nnc(C3CCN(Cc4ncccn4)CC3)n2n1
InChIInChI=1S/C17H22N8/c1-23(2)16-5-4-15-20-21-17(25(15)22-16)13-6-10-24(11-7-13)12-14-18-8-3-9-19-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyBJLLWDYNRXHKPT-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.36
Rot. Bonds4

About N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 126912084) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID126912084
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC NameN,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C)c1ccc2nnc(C3CCN(Cc4ncccn4)CC3)n2n1
InChIInChI=1S/C17H22N8/c1-23(2)16-5-4-15-20-21-17(25(15)22-16)13-6-10-24(11-7-13)12-14-18-8-3-9-19-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyBJLLWDYNRXHKPT-UHFFFAOYSA-N
XLogP1.36
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912029
N,N-dimethyl-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912143
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-2-methylpyridazin-3-one
CID 126912061
N,N-dimethyl-3-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912116
N,N-dimethyl-3-[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912114
N,N-dimethyl-3-(1-pyridin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126911947
N,N-dimethyl-3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912206
N,N-dimethyl-3-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912034
3-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912151
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]piperidin-2-one
CID 126912047
4-[2-[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126912161
3-[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 126912228

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 126912084) is N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(C)c1ccc2nnc(C3CCN(Cc4ncccn4)CC3)n2n1.
What is the InChIKey of N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BJLLWDYNRXHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c1-23(2)16-5-4-15-20-21-17(25(15)22-16)13-6-10-24(11-7-13)12-14-18-8-3-9-19-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 338.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 126912084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).