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

C28H28IN7O2 — CID 70880286

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

1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 70880286) has the molecular formula C28H28IN7O2 and a molecular weight of 621.48 g/mol. Its IUPAC name is 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
• PubChem CID: 70880286
• Molecular Formula: C28H28IN7O2
• Molecular Weight: 621.48 g/mol
• Exact Mass: 621.13
• IUPAC Name: 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I
• InChI: InChI=1S/C28H28IN7O2/c29-23-19-30-27(32-21-10-12-22(13-11-21)36-14-16-38-17-15-36)35-26(23)33-24-8-4-5-9-25(24)34-28(37)31-18-20-6-2-1-3-7-20/h1-13,19H,14-18H2,(H2,31,34,37)(H2,30,32,33,35)
• InChIKey: YGGSZQAYXPJMSH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.48
LogP ≤ 5	5.73
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-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The IUPAC name of 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 70880286) is 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea is O=C(NCc1ccccc1)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1I.

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

The InChIKey is YGGSZQAYXPJMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN7O2/c29-23-19-30-27(32-21-10-12-22(13-11-21)36-14-16-38-17-15-36)35-26(23)33-24-8-4-5-9-25(24)34-28(37)31-18-20-6-2-1-3-7-20/h1-13,19H,14-18H2,(H2,31,34,37)(H2,30,32,33,35).

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

1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 621.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 70880286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).