(E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

C27H25N5O2 — CID 71301663

About (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 71301663) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 71301663
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
• SMILES: CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
• InChI: InChI=1S/C27H25N5O2/c1-3-34-23-11-7-20(8-12-23)9-13-26(33)30-22-10-6-19(2)25(17-22)32-27-29-16-14-24(31-27)21-5-4-15-28-18-21/h4-18H,3H2,1-2H3,(H,30,33)(H,29,31,32)/b13-9+
• InChIKey: MTTRELGJCGOTBH-UKTHLTGXSA-N
• XLogP: 5.64
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 71301663) is (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.

What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?

The InChIKey is MTTRELGJCGOTBH-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-3-34-23-11-7-20(8-12-23)9-13-26(33)30-22-10-6-19(2)25(17-22)32-27-29-16-14-24(31-27)21-5-4-15-28-18-21/h4-18H,3H2,1-2H3,(H,30,33)(H,29,31,32)/b13-9+.

What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?

(E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 451.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71301663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).