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

C30H37N5O3 — CID 91261960

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

7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid (PubChem CID 91261960) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
• PubChem CID: 91261960
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
• SMILES: CC(Nc1ncnc2[nH]c(-c3ccc(OCCCNCCCCCCC(=O)O)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C30H37N5O3/c1-22(23-10-5-4-6-11-23)34-29-26-20-27(35-30(26)33-21-32-29)24-13-15-25(16-14-24)38-19-9-18-31-17-8-3-2-7-12-28(36)37/h4-6,10-11,13-16,20-22,31H,2-3,7-9,12,17-19H2,1H3,(H,36,37)(H2,32,33,34,35)
• InChIKey: WDTCFKULWKUXER-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
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 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid?

The IUPAC name of 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid (CID 91261960) is 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid.

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

The canonical SMILES for 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid is CC(Nc1ncnc2[nH]c(-c3ccc(OCCCNCCCCCCC(=O)O)cc3)cc12)c1ccccc1.

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

The InChIKey is WDTCFKULWKUXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-22(23-10-5-4-6-11-23)34-29-26-20-27(35-30(26)33-21-32-29)24-13-15-25(16-14-24)38-19-9-18-31-17-8-3-2-7-12-28(36)37/h4-6,10-11,13-16,20-22,31H,2-3,7-9,12,17-19H2,1H3,(H,36,37)(H2,32,33,34,35).

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

7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid has a molecular weight of 515.66 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid is sourced from PubChem (CID 91261960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).