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

C25H26N4O3 — CID 69234366

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

methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate (PubChem CID 69234366) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate
• PubChem CID: 69234366
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate
• SMILES: COC(=O)CCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C25H26N4O3/c1-17(18-7-4-3-5-8-18)28-24-21-15-22(29-25(21)27-16-26-24)19-10-12-20(13-11-19)32-14-6-9-23(30)31-2/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H2,26,27,28,29)
• InChIKey: HIEWQUIJIQWFSK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	5.13
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 methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate?

The IUPAC name of methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate (CID 69234366) is methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate.

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

The canonical SMILES for methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1.

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

The InChIKey is HIEWQUIJIQWFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17(18-7-4-3-5-8-18)28-24-21-15-22(29-25(21)27-16-26-24)19-10-12-20(13-11-19)32-14-6-9-23(30)31-2/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H2,26,27,28,29).

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

methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate has a molecular weight of 430.51 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate is sourced from PubChem (CID 69234366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).