N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide

C₃₀H₂₉N₇O₃ — CID 155517584

About N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide

N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide (PubChem CID 155517584) has the molecular formula C₃₀H₂₉N₇O₃ and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide
• PubChem CID: 155517584
• Molecular Formula: C₃₀H₂₉N₇O₃
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide
• SMILES: CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1
• InChI: InChI=1S/C30H29N7O3/c1-2-26(38)33-22-4-3-5-24(18-22)40-29-27-25(20-10-12-31-13-11-20)19-32-28(27)35-30(36-29)34-21-6-8-23(9-7-21)37-14-16-39-17-15-37/h3-13,18-19H,2,14-17H2,1H3,(H,33,38)(H2,32,34,35,36)
• InChIKey: JQSIBJRVRZULKV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	5.74
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 N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide?

The IUPAC name of N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide (CID 155517584) is N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide.

What is the SMILES notation for N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide?

The canonical SMILES for N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide is CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1.

What is the InChIKey of N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide?

The InChIKey is JQSIBJRVRZULKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-2-26(38)33-22-4-3-5-24(18-22)40-29-27-25(20-10-12-31-13-11-20)19-32-28(27)35-30(36-29)34-21-6-8-23(9-7-21)37-14-16-39-17-15-37/h3-13,18-19H,2,14-17H2,1H3,(H,33,38)(H2,32,34,35,36).

What are the key properties of N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide?

N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide has a molecular weight of 535.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide is sourced from PubChem (CID 155517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517584 — identifiers, structure, computed properties (public domain)

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