7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C28H33ClN5O4P — CID 175548324

About 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide

7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 175548324) has the molecular formula C28H33ClN5O4P and a molecular weight of 570.03 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 175548324
• Molecular Formula: C28H33ClN5O4P
• Molecular Weight: 570.03 g/mol
• Exact Mass: 569.20
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: CC(C)COCC=CNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c2c1CCO2
• InChI: InChI=1S/C28H33ClN5O4P/c1-18(2)17-37-14-7-13-30-27(35)20-10-11-23(25-19(20)12-15-38-25)33-28-31-16-21(29)26(34-28)32-22-8-5-6-9-24(22)39(3,4)36/h5-11,13,16,18H,12,14-15,17H2,1-4H3,(H,30,35)(H2,31,32,33,34)
• InChIKey: ZUEFFXBAVDAQFZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 175548324) is 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

What is the SMILES notation for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide is CC(C)COCC=CNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c2c1CCO2.

What is the InChIKey of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The InChIKey is ZUEFFXBAVDAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN5O4P/c1-18(2)17-37-14-7-13-30-27(35)20-10-11-23(25-19(20)12-15-38-25)33-28-31-16-21(29)26(34-28)32-22-8-5-6-9-24(22)39(3,4)36/h5-11,13,16,18H,12,14-15,17H2,1-4H3,(H,30,35)(H2,31,32,33,34).

What are the key properties of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 570.03 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-[3-(2-methylpropoxy)prop-1-enyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 175548324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).