1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea

C27H24F2IN7O2 — CID 70880308

About 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea

1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 70880308) has the molecular formula C27H24F2IN7O2 and a molecular weight of 643.44 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
• PubChem CID: 70880308
• Molecular Formula: C27H24F2IN7O2
• Molecular Weight: 643.44 g/mol
• Exact Mass: 643.10
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
• SMILES: O=C(Nc1cc(F)ccc1F)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I
• InChI: InChI=1S/C27H24F2IN7O2/c28-17-5-10-20(29)24(15-17)35-27(38)34-23-4-2-1-3-22(23)33-25-21(30)16-31-26(36-25)32-18-6-8-19(9-7-18)37-11-13-39-14-12-37/h1-10,15-16H,11-14H2,(H2,34,35,38)(H2,31,32,33,36)
• InChIKey: MDVIYZZLCMFBPK-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.44
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 70880308) is 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea is O=C(Nc1cc(F)ccc1F)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The InChIKey is MDVIYZZLCMFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2IN7O2/c28-17-5-10-20(29)24(15-17)35-27(38)34-23-4-2-1-3-22(23)33-25-21(30)16-31-26(36-25)32-18-6-8-19(9-7-18)37-11-13-39-14-12-37/h1-10,15-16H,11-14H2,(H2,34,35,38)(H2,31,32,33,36).

What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea?

1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 643.44 g/mol, XLogP of 6.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 70880308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).