(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H24ClN5O — CID 122297795

About (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 122297795) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 122297795
• Molecular Formula: C27H24ClN5O
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.17
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: Cc1ccc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc(C)n2)cc1
• InChI: InChI=1S/C27H24ClN5O/c1-18-3-10-22(11-4-18)31-25-17-26(30-19(2)29-25)32-23-12-14-24(15-13-23)33-27(34)16-7-20-5-8-21(28)9-6-20/h3-17H,1-2H3,(H,33,34)(H2,29,30,31,32)/b16-7+
• InChIKey: YPMNIALNTCWKOO-FRKPEAEDSA-N
• XLogP: 6.89
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 122297795) is (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc(C)n2)cc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YPMNIALNTCWKOO-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-18-3-10-22(11-4-18)31-25-17-26(30-19(2)29-25)32-23-12-14-24(15-13-23)33-27(34)16-7-20-5-8-21(28)9-6-20/h3-17H,1-2H3,(H,33,34)(H2,29,30,31,32)/b16-7+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 469.98 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).