1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide

C21H23N7O2 — CID 122295615

About 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide

1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 122295615) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 122295615
• Molecular Formula: C21H23N7O2
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.19
• IUPAC Name: 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C21H23N7O2/c1-14-13-18(25-21(22-14)28-11-3-4-12-28)23-15-5-7-16(8-6-15)24-20(30)17-9-10-19(29)27(2)26-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,24,30)(H,22,23,25)
• InChIKey: GSGCDMPJDLKZSB-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide (CID 122295615) is 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide is Cc1cc(Nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2)nc(N2CCCC2)n1.

What is the InChIKey of 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide?

The InChIKey is GSGCDMPJDLKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14-13-18(25-21(22-14)28-11-3-4-12-28)23-15-5-7-16(8-6-15)24-20(30)17-9-10-19(29)27(2)26-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,24,30)(H,22,23,25).

What are the key properties of 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide?

1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 122295615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).