(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

C26H24ClN5O2 — CID 131969691

About (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 131969691) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• PubChem CID: 131969691
• Molecular Formula: C26H24ClN5O2
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.16
• IUPAC Name: (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(N(C)c3ccc4ccccc4c3)n2)c1
• InChI: InChI=1S/C26H24ClN5O2/c1-4-7-24(33)29-19-11-13-23(34-3)22(15-19)30-26-28-16-21(27)25(31-26)32(2)20-12-10-17-8-5-6-9-18(17)14-20/h4-16H,1-3H3,(H,29,33)(H,28,30,31)/b7-4+
• InChIKey: KEMBIVVIZGCXLG-QPJJXVBHSA-N
• XLogP: 6.32
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	6.32
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)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 131969691) is (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(N(C)c3ccc4ccccc4c3)n2)c1.

What is the InChIKey of (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The InChIKey is KEMBIVVIZGCXLG-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-4-7-24(33)29-19-11-13-23(34-3)22(15-19)30-26-28-16-21(27)25(31-26)32(2)20-12-10-17-8-5-6-9-18(17)14-20/h4-16H,1-3H3,(H,29,33)(H,28,30,31)/b7-4+.

What are the key properties of (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 473.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 131969691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).