N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C27H33ClN5O4P — CID 159231568

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 159231568) has the molecular formula C27H33ClN5O4P and a molecular weight of 558.02 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 159231568
• Molecular Formula: C27H33ClN5O4P
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C27H33ClN5O4P/c1-7-26(34)30-21-14-18(22(36-4)16-23(21)37-13-12-33(2)3)15-25-29-17-19(28)27(32-25)31-20-10-8-9-11-24(20)38(5,6)35/h7-11,14,16-17H,1,12-13,15H2,2-6H3,(H,30,34)(H,29,31,32)
• InChIKey: GQQRSDGFEUFGKD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 159231568) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is GQQRSDGFEUFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN5O4P/c1-7-26(34)30-21-14-18(22(36-4)16-23(21)37-13-12-33(2)3)15-25-29-17-19(28)27(32-25)31-20-10-8-9-11-24(20)38(5,6)35/h7-11,14,16-17H,1,12-13,15H2,2-6H3,(H,30,34)(H,29,31,32).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 558.02 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 159231568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).