N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide

C22H21ClF2N5O3P — CID 71470232

About N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide (PubChem CID 71470232) has the molecular formula C22H21ClF2N5O3P and a molecular weight of 507.87 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 71470232
• Molecular Formula: C22H21ClF2N5O3P
• Molecular Weight: 507.87 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3P(C)(C)=O)n2)c(OC)cc1F
• InChI: InChI=1S/C22H21ClF2N5O3P/c1-5-20(31)27-16-10-17(18(33-2)9-14(16)25)29-22-26-11-13(23)21(30-22)28-15-7-6-12(24)8-19(15)34(3,4)32/h5-11H,1H2,2-4H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: IPBHDRFIMCQCDG-UHFFFAOYSA-N
• XLogP: 5.28
• 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	507.87
LogP ≤ 5	5.28
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 N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide (CID 71470232) is N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3P(C)(C)=O)n2)c(OC)cc1F.

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

The InChIKey is IPBHDRFIMCQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N5O3P/c1-5-20(31)27-16-10-17(18(33-2)9-14(16)25)29-22-26-11-13(23)21(30-22)28-15-7-6-12(24)8-19(15)34(3,4)32/h5-11H,1H2,2-4H3,(H,27,31)(H2,26,28,29,30).

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

N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide has a molecular weight of 507.87 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 71470232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).