N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C24H25N5O3 — CID 46267978

About N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46267978) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46267978
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1nc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc(N2CCCCC2)n1
• InChI: InChI=1S/C24H25N5O3/c1-16-25-22(14-23(26-16)29-11-3-2-4-12-29)27-18-6-8-19(9-7-18)28-24(30)17-5-10-20-21(13-17)32-15-31-20/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,28,30)(H,25,26,27)
• InChIKey: IJOFGGZCWHEPDR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46267978) is N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1nc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc(N2CCCCC2)n1.

What is the InChIKey of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is IJOFGGZCWHEPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-25-22(14-23(26-16)29-11-3-2-4-12-29)27-18-6-8-19(9-7-18)28-24(30)17-5-10-20-21(13-17)32-15-31-20/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,28,30)(H,25,26,27).

What are the key properties of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46267978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).