6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine

C23H28N6O2 — CID 58669960

IUPAC6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cnn(C)c4)c3c2C)c(OC)c1
InChIInChI=1S/C23H28N6O2/c1-7-31-18-8-9-19(20(10-18)30-6)29-15(3)21-14(2)26-27-23(22(21)16(29)4)24-11-17-12-25-28(5)13-17/h8-10,12-13H,7,11H2,1-6H3,(H,24,27)
InChIKeyBNXFRGURQHIDDK-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.10
Rot. Bonds7

About 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine

6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669960) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669960
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cnn(C)c4)c3c2C)c(OC)c1
InChIInChI=1S/C23H28N6O2/c1-7-31-18-8-9-19(20(10-18)30-6)29-15(3)21-14(2)26-27-23(22(21)16(29)4)24-11-17-12-25-28(5)13-17/h8-10,12-13H,7,11H2,1-6H3,(H,24,27)
InChIKeyBNXFRGURQHIDDK-UHFFFAOYSA-N
XLogP4.10
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine (CID 58669960) is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cnn(C)c4)c3c2C)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is BNXFRGURQHIDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-7-31-18-8-9-19(20(10-18)30-6)29-15(3)21-14(2)26-27-23(22(21)16(29)4)24-11-17-12-25-28(5)13-17/h8-10,12-13H,7,11H2,1-6H3,(H,24,27).
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?
6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 420.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).