N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide

C28H26IN7O3 — CID 70880335

About N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide

N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide (PubChem CID 70880335) has the molecular formula C28H26IN7O3 and a molecular weight of 635.47 g/mol. Its IUPAC name is N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
• PubChem CID: 70880335
• Molecular Formula: C28H26IN7O3
• Molecular Weight: 635.47 g/mol
• Exact Mass: 635.11
• IUPAC Name: N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
• SMILES: O=C(NC(=O)c1ccccc1)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I
• InChI: InChI=1S/C28H26IN7O3/c29-22-18-30-27(31-20-10-12-21(13-11-20)36-14-16-39-17-15-36)34-25(22)32-23-8-4-5-9-24(23)33-28(38)35-26(37)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H2,30,31,32,34)(H2,33,35,37,38)
• InChIKey: NWXFMGPOWYEILL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.47
LogP ≤ 5	5.37
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide?

The IUPAC name of N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide (CID 70880335) is N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide.

What is the SMILES notation for N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide?

The canonical SMILES for N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I.

What is the InChIKey of N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide?

The InChIKey is NWXFMGPOWYEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN7O3/c29-22-18-30-27(31-20-10-12-21(13-11-20)36-14-16-39-17-15-36)34-25(22)32-23-8-4-5-9-24(23)33-28(38)35-26(37)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H2,30,31,32,34)(H2,33,35,37,38).

What are the key properties of N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide?

N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide has a molecular weight of 635.47 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 70880335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).