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

C28H26N6O2 — CID 155548702

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

5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155548702) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155548702
• Molecular Formula: C28H26N6O2
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1
• InChI: InChI=1S/C28H26N6O2/c1-19-17-20(11-12-29-19)24-18-30-26-25(24)27(36-23-5-3-2-4-6-23)33-28(32-26)31-21-7-9-22(10-8-21)34-13-15-35-16-14-34/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,33)
• InChIKey: FHRXPDHIUFVHFK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155548702) is 5-(2-methyl-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-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1.

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

The InChIKey is FHRXPDHIUFVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-19-17-20(11-12-29-19)24-18-30-26-25(24)27(36-23-5-3-2-4-6-23)33-28(32-26)31-21-7-9-22(10-8-21)34-13-15-35-16-14-34/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,33).

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

5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 478.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).