[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid

C30H31N7O4 — CID 174579818

About [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid

[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid (PubChem CID 174579818) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid.

Molecular Properties

• Compound Name: [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
• PubChem CID: 174579818
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
• SMILES: O=C(O)NNC(Cc1ccccc1)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
• InChI: InChI=1S/C30H31N7O4/c38-28(27(35-36-30(39)40)20-21-4-2-1-3-5-21)32-23-8-6-22(7-9-23)26-14-15-31-29(34-26)33-24-10-12-25(13-11-24)37-16-18-41-19-17-37/h1-15,27,35-36H,16-20H2,(H,32,38)(H,39,40)(H,31,33,34)
• InChIKey: MCPORWMRUNJXBS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 140.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid?

The IUPAC name of [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid (CID 174579818) is [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid.

What is the SMILES notation for [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid?

The canonical SMILES for [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid is O=C(O)NNC(Cc1ccccc1)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.

What is the InChIKey of [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid?

The InChIKey is MCPORWMRUNJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c38-28(27(35-36-30(39)40)20-21-4-2-1-3-5-21)32-23-8-6-22(7-9-23)26-14-15-31-29(34-26)33-24-10-12-25(13-11-24)37-16-18-41-19-17-37/h1-15,27,35-36H,16-20H2,(H,32,38)(H,39,40)(H,31,33,34).

What are the key properties of [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid?

[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid has a molecular weight of 553.62 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid is sourced from PubChem (CID 174579818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).