6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid

C26H29N5O2 — CID 69234296

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

6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid (PubChem CID 69234296) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
• PubChem CID: 69234296
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
• SMILES: CC(Nc1ncnc2[nH]c(-c3ccc(NCCCCCC(=O)O)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-18(19-8-4-2-5-9-19)30-25-22-16-23(31-26(22)29-17-28-25)20-11-13-21(14-12-20)27-15-7-3-6-10-24(32)33/h2,4-5,8-9,11-14,16-18,27H,3,6-7,10,15H2,1H3,(H,32,33)(H2,28,29,30,31)
• InChIKey: LURUOPBXKCIHDZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid?

The IUPAC name of 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid (CID 69234296) is 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid.

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

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

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

The InChIKey is LURUOPBXKCIHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18(19-8-4-2-5-9-19)30-25-22-16-23(31-26(22)29-17-28-25)20-11-13-21(14-12-20)27-15-7-3-6-10-24(32)33/h2,4-5,8-9,11-14,16-18,27H,3,6-7,10,15H2,1H3,(H,32,33)(H2,28,29,30,31).

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

6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid is sourced from PubChem (CID 69234296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).