ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate

C29H34N4O3 — CID 69231840

About ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate

ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate (PubChem CID 69231840) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
• PubChem CID: 69231840
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
• SMILES: CCOC(=O)CCCCCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C29H34N4O3/c1-3-35-27(34)13-9-4-5-10-18-36-24-16-14-23(15-17-24)26-19-25-28(30-20-31-29(25)33-26)32-21(2)22-11-7-6-8-12-22/h6-8,11-12,14-17,19-21H,3-5,9-10,13,18H2,1-2H3,(H2,30,31,32,33)
• InChIKey: HWWSAFBLVVFGAD-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
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 ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate?

The IUPAC name of ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate (CID 69231840) is ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate.

What is the SMILES notation for ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate?

The canonical SMILES for ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate is CCOC(=O)CCCCCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1.

What is the InChIKey of ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate?

The InChIKey is HWWSAFBLVVFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-35-27(34)13-9-4-5-10-18-36-24-16-14-23(15-17-24)26-19-25-28(30-20-31-29(25)33-26)32-21(2)22-11-7-6-8-12-22/h6-8,11-12,14-17,19-21H,3-5,9-10,13,18H2,1-2H3,(H2,30,31,32,33).

What are the key properties of ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate?

ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate has a molecular weight of 486.62 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate is sourced from PubChem (CID 69231840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).