(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide

C22H21Cl2FN5O3P — CID 118129355

About (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide

(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide (PubChem CID 118129355) has the molecular formula C22H21Cl2FN5O3P and a molecular weight of 524.32 g/mol. Its IUPAC name is (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118129355
• Molecular Formula: C22H21Cl2FN5O3P
• Molecular Weight: 524.32 g/mol
• Exact Mass: 523.07
• IUPAC Name: (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(F)c(NC(=O)/C=C/Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C22H21Cl2FN5O3P/c1-33-18-10-14(25)16(27-20(31)8-9-23)11-17(18)29-22-26-12-13(24)21(30-22)28-15-6-4-5-7-19(15)34(2,3)32/h4-12H,1-3H3,(H,27,31)(H2,26,28,29,30)/b9-8+
• InChIKey: OKJTZPFPOSNSDH-CMDGGOBGSA-N
• XLogP: 5.70
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.32
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide (CID 118129355) is (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide is COc1cc(F)c(NC(=O)/C=C/Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OKJTZPFPOSNSDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H21Cl2FN5O3P/c1-33-18-10-14(25)16(27-20(31)8-9-23)11-17(18)29-22-26-12-13(24)21(30-22)28-15-6-4-5-7-19(15)34(2,3)32/h4-12H,1-3H3,(H,27,31)(H2,26,28,29,30)/b9-8+.

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

(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide has a molecular weight of 524.32 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118129355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).