7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H28ClN5O — CID 4063686

About 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4063686) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 4063686
• Molecular Formula: C26H28ClN5O
• Molecular Weight: 462.00 g/mol
• Exact Mass: 461.20
• IUPAC Name: 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl
• InChI: InChI=1S/C26H28ClN5O/c1-19-8-9-21(16-23(19)27)32-17-22(20-6-3-2-4-7-20)24-25(29-18-30-26(24)32)28-10-5-11-31-12-14-33-15-13-31/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30)
• InChIKey: XEBKCEGPAGGIAS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4063686) is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl.

What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is XEBKCEGPAGGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-19-8-9-21(16-23(19)27)32-17-22(20-6-3-2-4-7-20)24-25(29-18-30-26(24)32)28-10-5-11-31-12-14-33-15-13-31/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30).

What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?

7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.00 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).