(E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide

C32H37N7O4 — CID 171103737

About (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 171103737) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide
• PubChem CID: 171103737
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide
• SMILES: COc1cc(N2CCOCC2)c(NC(=O)/C=C/CN2CCOCC2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C32H37N7O4/c1-37-22-24(23-6-3-4-7-28(23)37)25-9-10-33-32(35-25)36-27-20-26(29(21-30(27)41-2)39-14-18-43-19-15-39)34-31(40)8-5-11-38-12-16-42-17-13-38/h3-10,20-22H,11-19H2,1-2H3,(H,34,40)(H,33,35,36)/b8-5+
• InChIKey: HPRHLJMQSIVSDA-VMPITWQZSA-N
• XLogP: 4.05
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide?

The IUPAC name of (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide (CID 171103737) is (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide?

The canonical SMILES for (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide is COc1cc(N2CCOCC2)c(NC(=O)/C=C/CN2CCOCC2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide?

The InChIKey is HPRHLJMQSIVSDA-VMPITWQZSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-37-22-24(23-6-3-4-7-28(23)37)25-9-10-33-32(35-25)36-27-20-26(29(21-30(27)41-2)39-14-18-43-19-15-39)34-31(40)8-5-11-38-12-16-42-17-13-38/h3-10,20-22H,11-19H2,1-2H3,(H,34,40)(H,33,35,36)/b8-5+.

What are the key properties of (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide?

(E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 583.69 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 171103737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).