5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C₂₈H₂₇N₇O₂ — CID 155535315

About 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155535315) has the molecular formula C₂₈H₂₇N₇O₂ and a molecular weight of 493.57 g/mol. Its IUPAC name is 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155535315
• Molecular Formula: C₂₈H₂₇N₇O₂
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.22
• IUPAC Name: 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CNc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1
• InChI: InChI=1S/C28H27N7O2/c1-29-24-17-19(11-12-30-24)23-18-31-26-25(23)27(37-22-5-3-2-4-6-22)34-28(33-26)32-20-7-9-21(10-8-20)35-13-15-36-16-14-35/h2-12,17-18H,13-16H2,1H3,(H,29,30)(H2,31,32,33,34)
• InChIKey: BUTXVRSKNPOPGH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155535315) is 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CNc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1.

What is the InChIKey of 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is BUTXVRSKNPOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-29-24-17-19(11-12-30-24)23-18-31-26-25(23)27(37-22-5-3-2-4-6-22)34-28(33-26)32-20-7-9-21(10-8-20)35-13-15-36-16-14-35/h2-12,17-18H,13-16H2,1H3,(H,29,30)(H2,31,32,33,34).

What are the key properties of 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 493.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155535315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155535315 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.