N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine

C22H22N9O+ — CID 123718106

IUPACN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3C=CCC=N3)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1
InChIInChI=1S/C22H21N9O/c1-14-28-19(20-22(29-14)26-13-25-20)17-9-15(12-31-8-4-3-7-27-31)10-24-21(17)30-16-5-6-18(32-2)23-11-16/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,26,28,29)/p+1
InChIKeyYIPDRWSJQWLCDO-UHFFFAOYSA-O
MW428.48 g/mol
LogP2.99
Rot. Bonds6

About N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine

N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine (PubChem CID 123718106) has the molecular formula C22H22N9O+ and a molecular weight of 428.48 g/mol. Its IUPAC name is N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
PubChem CID123718106
Molecular FormulaC22H22N9O+
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC NameN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3C=CCC=N3)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1
InChIInChI=1S/C22H21N9O/c1-14-28-19(20-22(29-14)26-13-25-20)17-9-15(12-31-8-4-3-7-27-31)10-24-21(17)30-16-5-6-18(32-2)23-11-16/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,26,28,29)/p+1
InChIKeyYIPDRWSJQWLCDO-UHFFFAOYSA-O
XLogP2.99
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine?
The IUPAC name of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine (CID 123718106) is N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine is COc1ccc(Nc2ncc(CN3C=CCC=N3)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1.
What is the InChIKey of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine?
The InChIKey is YIPDRWSJQWLCDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N9O/c1-14-28-19(20-22(29-14)26-13-25-20)17-9-15(12-31-8-4-3-7-27-31)10-24-21(17)30-16-5-6-18(32-2)23-11-16/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,26,28,29)/p+1.
What are the key properties of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine?
N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine has a molecular weight of 428.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 123718106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).