N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide

C26H24N6O3S — CID 91225564

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide (PubChem CID 91225564) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
• PubChem CID: 91225564
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
• SMILES: CC=CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
• InChI: InChI=1S/C26H24N6O3S/c1-3-15-36(34,35)32-21-10-7-19(8-11-21)25(33)29-22-9-6-18(2)24(16-22)31-26-28-14-12-23(30-26)20-5-4-13-27-17-20/h3-17,32H,1-2H3,(H,29,33)(H,28,30,31)
• InChIKey: PCNDZUHKOMRKTG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide (CID 91225564) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide is CC=CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide?

The InChIKey is PCNDZUHKOMRKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-3-15-36(34,35)32-21-10-7-19(8-11-21)25(33)29-22-9-6-18(2)24(16-22)31-26-28-14-12-23(30-26)20-5-4-13-27-17-20/h3-17,32H,1-2H3,(H,29,33)(H,28,30,31).

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide?

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide has a molecular weight of 500.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide is sourced from PubChem (CID 91225564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).