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

C22H25N7O2 — CID 122287784

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

1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 122287784) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 122287784
• Molecular Formula: C22H25N7O2
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
• SMILES: Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2)n1
• InChI: InChI=1S/C22H25N7O2/c1-15-14-19(29-12-4-3-5-13-29)26-22(23-15)25-17-8-6-16(7-9-17)24-21(31)18-10-11-20(30)28(2)27-18/h6-11,14H,3-5,12-13H2,1-2H3,(H,24,31)(H,23,25,26)
• InChIKey: KSWAGTYZNYXPFF-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide (CID 122287784) is 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide.

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

The canonical SMILES for 1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2)n1.

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

The InChIKey is KSWAGTYZNYXPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-15-14-19(29-12-4-3-5-13-29)26-22(23-15)25-17-8-6-16(7-9-17)24-21(31)18-10-11-20(30)28(2)27-18/h6-11,14H,3-5,12-13H2,1-2H3,(H,24,31)(H,23,25,26).

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

1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.86, 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-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 122287784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).