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

C23H23ClN5O6P — CID 118595902

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

[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate (PubChem CID 118595902) has the molecular formula C23H23ClN5O6P and a molecular weight of 531.89 g/mol. Its IUPAC name is [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
• PubChem CID: 118595902
• Molecular Formula: C23H23ClN5O6P
• Molecular Weight: 531.89 g/mol
• Exact Mass: 531.11
• IUPAC Name: [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(OP(=O)(O)O)c3)ncc2Cl)c1
• InChI: InChI=1S/C23H23ClN5O6P/c1-2-21(30)26-16-5-3-4-15(12-16)22-18(24)14-25-23(28-22)27-17-6-7-19(29-8-10-34-11-9-29)20(13-17)35-36(31,32)33/h2-7,12-14H,1,8-11H2,(H,26,30)(H,25,27,28)(H2,31,32,33)
• InChIKey: TWODRPMBWBTTPV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 146.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate?

The IUPAC name of [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate (CID 118595902) is [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate.

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

The canonical SMILES for [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(OP(=O)(O)O)c3)ncc2Cl)c1.

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

The InChIKey is TWODRPMBWBTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN5O6P/c1-2-21(30)26-16-5-3-4-15(12-16)22-18(24)14-25-23(28-22)27-17-6-7-19(29-8-10-34-11-9-29)20(13-17)35-36(31,32)33/h2-7,12-14H,1,8-11H2,(H,26,30)(H,25,27,28)(H2,31,32,33).

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

[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate has a molecular weight of 531.89 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 118595902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).