4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide

C26H28N9O3P — CID 170719832

About 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide

4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide (PubChem CID 170719832) has the molecular formula C26H28N9O3P and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide
• PubChem CID: 170719832
• Molecular Formula: C26H28N9O3P
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide
• SMILES: COc1c(Nc2cc(Nc3ccncn3)nnc2C(N)=O)cccc1-c1cc(P(=O)(C2CC2)C2CC2)n(C)n1
• InChI: InChI=1S/C26H28N9O3P/c1-35-23(39(37,15-6-7-15)16-8-9-16)13-19(34-35)17-4-3-5-18(25(17)38-2)30-20-12-22(32-33-24(20)26(27)36)31-21-10-11-28-14-29-21/h3-5,10-16H,6-9H2,1-2H3,(H2,27,36)(H2,28,29,30,31,32)
• InChIKey: FYVDZAFKNYRCEP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 162.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide?

The IUPAC name of 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide (CID 170719832) is 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide.

What is the SMILES notation for 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide?

The canonical SMILES for 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide is COc1c(Nc2cc(Nc3ccncn3)nnc2C(N)=O)cccc1-c1cc(P(=O)(C2CC2)C2CC2)n(C)n1.

What is the InChIKey of 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide?

The InChIKey is FYVDZAFKNYRCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N9O3P/c1-35-23(39(37,15-6-7-15)16-8-9-16)13-19(34-35)17-4-3-5-18(25(17)38-2)30-20-12-22(32-33-24(20)26(27)36)31-21-10-11-28-14-29-21/h3-5,10-16H,6-9H2,1-2H3,(H2,27,36)(H2,28,29,30,31,32).

What are the key properties of 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide?

4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 170719832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).