3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C24H27N9O — CID 91091904

IUPAC3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES[H]/N=C/C(/C=N/CCOC)c1cnc(-c2cccc(Cc3nnc4ccc(N(C)C)nn34)c2)nc1
InChIInChI=1S/C24H27N9O/c1-32(2)22-8-7-21-29-30-23(33(21)31-22)12-17-5-4-6-18(11-17)24-27-15-20(16-28-24)19(13-25)14-26-9-10-34-3/h4-8,11,13-16,19,25H,9-10,12H2,1-3H3/b25-13+,26-14+
InChIKeyJXXDYRPUUZHUKI-BKHCZYBLSA-N
MW457.54 g/mol
LogP2.69
Rot. Bonds10

About 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 91091904) has the molecular formula C24H27N9O and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID91091904
Molecular FormulaC24H27N9O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES[H]/N=C/C(/C=N/CCOC)c1cnc(-c2cccc(Cc3nnc4ccc(N(C)C)nn34)c2)nc1
InChIInChI=1S/C24H27N9O/c1-32(2)22-8-7-21-29-30-23(33(21)31-22)12-17-5-4-6-18(11-17)24-27-15-20(16-28-24)19(13-25)14-26-9-10-34-3/h4-8,11,13-16,19,25H,9-10,12H2,1-3H3/b25-13+,26-14+
InChIKeyJXXDYRPUUZHUKI-BKHCZYBLSA-N
XLogP2.69
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 91091904) is 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is [H]/N=C/C(/C=N/CCOC)c1cnc(-c2cccc(Cc3nnc4ccc(N(C)C)nn34)c2)nc1.
What is the InChIKey of 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JXXDYRPUUZHUKI-BKHCZYBLSA-N. The full InChI is InChI=1S/C24H27N9O/c1-32(2)22-8-7-21-29-30-23(33(21)31-22)12-17-5-4-6-18(11-17)24-27-15-20(16-28-24)19(13-25)14-26-9-10-34-3/h4-8,11,13-16,19,25H,9-10,12H2,1-3H3/b25-13+,26-14+.
What are the key properties of 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 457.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 91091904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).