[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate

C24H24ClN4O6P — CID 161067817

About [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate

[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate (PubChem CID 161067817) has the molecular formula C24H24ClN4O6P and a molecular weight of 530.91 g/mol. Its IUPAC name is [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
• PubChem CID: 161067817
• Molecular Formula: C24H24ClN4O6P
• Molecular Weight: 530.91 g/mol
• Exact Mass: 530.11
• IUPAC Name: [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OP(=O)(O)O)c(N4CCOCC4)c3)ncc2Cl)c1
• InChI: InChI=1S/C24H24ClN4O6P/c1-2-19(30)13-16-4-3-5-17(12-16)23-20(25)15-26-24(28-23)27-18-6-7-22(35-36(31,32)33)21(14-18)29-8-10-34-11-9-29/h2-7,12,14-15H,1,8-11,13H2,(H,26,27,28)(H2,31,32,33)
• InChIKey: GAOKGZYBBODMGO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.91
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate?

The IUPAC name of [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate (CID 161067817) is [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OP(=O)(O)O)c(N4CCOCC4)c3)ncc2Cl)c1.

What is the InChIKey of [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate?

The InChIKey is GAOKGZYBBODMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN4O6P/c1-2-19(30)13-16-4-3-5-17(12-16)23-20(25)15-26-24(28-23)27-18-6-7-22(35-36(31,32)33)21(14-18)29-8-10-34-11-9-29/h2-7,12,14-15H,1,8-11,13H2,(H,26,27,28)(H2,31,32,33).

What are the key properties of [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate?

[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate has a molecular weight of 530.91 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 161067817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).