1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone

C22H35N7O2 — CID 126923027

IUPAC1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC(O)(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)C1
InChIInChI=1S/C22H35N7O2/c1-16(30)27-11-7-6-10-22(31,15-27)14-26(5)17-12-28(13-17)19-9-8-18-23-24-20(21(2,3)4)29(18)25-19/h8-9,17,31H,6-7,10-15H2,1-5H3
InChIKeyAXTWTVCWZZWSLO-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.31
Rot. Bonds4

About 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone

1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone (PubChem CID 126923027) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone
PubChem CID126923027
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC(O)(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)C1
InChIInChI=1S/C22H35N7O2/c1-16(30)27-11-7-6-10-22(31,15-27)14-26(5)17-12-28(13-17)19-9-8-18-23-24-20(21(2,3)4)29(18)25-19/h8-9,17,31H,6-7,10-15H2,1-5H3
InChIKeyAXTWTVCWZZWSLO-UHFFFAOYSA-N
XLogP1.31
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]cyclohexan-1-ol
CID 126922638
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133489859
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922978
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]cyclohexan-1-ol
CID 126923036
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,1-dimethyltriazole-4-carboxamide
CID 126922663
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2,4-difluoro-N-methylbenzamide
CID 134161488
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methyloxane-2-carboxamide
CID 134160816
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(pyrimidin-5-ylmethyl)azetidin-3-amine
CID 126922877
5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 126922963
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922873
1-[3-[[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]piperidin-1-yl]ethanone
CID 126921884

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone?
The IUPAC name of 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone (CID 126923027) is 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone?
The canonical SMILES for 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone is CC(=O)N1CCCCC(O)(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)C1.
What is the InChIKey of 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone?
The InChIKey is AXTWTVCWZZWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-16(30)27-11-7-6-10-22(31,15-27)14-26(5)17-12-28(13-17)19-9-8-18-23-24-20(21(2,3)4)29(18)25-19/h8-9,17,31H,6-7,10-15H2,1-5H3.
What are the key properties of 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone?
1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone has a molecular weight of 429.57 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-3-hydroxyazepan-1-yl]ethanone is sourced from PubChem (CID 126923027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).