N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine

C22H26N8 — CID 126922482

IUPACN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCC1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C22H26N8/c1-14-20(25-17-8-6-5-7-16(17)24-14)23-11-15-12-29(13-15)19-10-9-18-26-27-21(22(2,3)4)30(18)28-19/h5-10,15H,11-13H2,1-4H3,(H,23,25)
InChIKeyZBHXKSQAFLCSTR-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.22
Rot. Bonds4

About N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine

N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine (PubChem CID 126922482) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine.

Molecular Properties

Compound NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
PubChem CID126922482
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCC1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C22H26N8/c1-14-20(25-17-8-6-5-7-16(17)24-14)23-11-15-12-29(13-15)19-10-9-18-26-27-21(22(2,3)4)30(18)28-19/h5-10,15H,11-13H2,1-4H3,(H,23,25)
InChIKeyZBHXKSQAFLCSTR-UHFFFAOYSA-N
XLogP3.22
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine (CID 126922482) is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine.
What is the SMILES notation for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The canonical SMILES for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine is Cc1nc2ccccc2nc1NCC1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1.
What is the InChIKey of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The InChIKey is ZBHXKSQAFLCSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-14-20(25-17-8-6-5-7-16(17)24-14)23-11-15-12-29(13-15)19-10-9-18-26-27-21(22(2,3)4)30(18)28-19/h5-10,15H,11-13H2,1-4H3,(H,23,25).
What are the key properties of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine has a molecular weight of 402.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine is sourced from PubChem (CID 126922482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).