N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C22H20N8O — CID 166349121

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(C(Nc2ccc3nnc(-c4ccccn4)n3n2)c2nccn2C)c1
InChIInChI=1S/C22H20N8O/c1-29-13-12-24-22(29)20(15-6-5-7-16(14-15)31-2)25-18-9-10-19-26-27-21(30(19)28-18)17-8-3-4-11-23-17/h3-14,20H,1-2H3,(H,25,28)
InChIKeyVXPNHJOGZJQTQA-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.13
Rot. Bonds6

About N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166349121) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166349121
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(C(Nc2ccc3nnc(-c4ccccn4)n3n2)c2nccn2C)c1
InChIInChI=1S/C22H20N8O/c1-29-13-12-24-22(29)20(15-6-5-7-16(14-15)31-2)25-18-9-10-19-26-27-21(30(19)28-18)17-8-3-4-11-23-17/h3-14,20H,1-2H3,(H,25,28)
InChIKeyVXPNHJOGZJQTQA-UHFFFAOYSA-N
XLogP3.13
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 131963630
4-methoxy-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
CID 30160578
N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 40939556
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 40792426
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylquinazolin-4-amine
CID 92535647
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
3-methoxy-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16821322
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166349121) is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cccc(C(Nc2ccc3nnc(-c4ccccn4)n3n2)c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VXPNHJOGZJQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-29-13-12-24-22(29)20(15-6-5-7-16(14-15)31-2)25-18-9-10-19-26-27-21(30(19)28-18)17-8-3-4-11-23-17/h3-14,20H,1-2H3,(H,25,28).
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 412.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166349121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).