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

C31H39N5O3 — CID 69234367

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

methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate (PubChem CID 69234367) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate
• PubChem CID: 69234367
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate
• SMILES: COC(=O)CCCCCCNCCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C31H39N5O3/c1-23(24-11-6-5-7-12-24)35-30-27-21-28(36-31(27)34-22-33-30)25-14-16-26(17-15-25)39-20-10-19-32-18-9-4-3-8-13-29(37)38-2/h5-7,11-12,14-17,21-23,32H,3-4,8-10,13,18-20H2,1-2H3,(H2,33,34,35,36)
• InChIKey: VJIZRDISUVJLIK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate (CID 69234367) is methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate.

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

The canonical SMILES for methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate is COC(=O)CCCCCCNCCCOc1ccc(-c2cc3c(NC(C)c4ccccc4)ncnc3[nH]2)cc1.

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

The InChIKey is VJIZRDISUVJLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-23(24-11-6-5-7-12-24)35-30-27-21-28(36-31(27)34-22-33-30)25-14-16-26(17-15-25)39-20-10-19-32-18-9-4-3-8-13-29(37)38-2/h5-7,11-12,14-17,21-23,32H,3-4,8-10,13,18-20H2,1-2H3,(H2,33,34,35,36).

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

methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate has a molecular weight of 529.69 g/mol, XLogP of 6.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate is sourced from PubChem (CID 69234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).