2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid

C26H34N8O4S — CID 59442321

About 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid (PubChem CID 59442321) has the molecular formula C26H34N8O4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid
• PubChem CID: 59442321
• Molecular Formula: C26H34N8O4S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.24
• IUPAC Name: 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid
• SMILES: CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OCCN(C)c4nccs4)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C26H34N8O4S/c1-27-7-4-9-33(2)15-18-14-29-24-23(18)25(31-17-30-24)32-19-5-6-20(21(13-19)38-16-22(35)36)37-11-10-34(3)26-28-8-12-39-26/h5-6,8,12-14,17,27H,4,7,9-11,15-16H2,1-3H3,(H,35,36)(H2,29,30,31,32)
• InChIKey: GUFOQXBZIVGJPH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 140.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid?

The IUPAC name of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid (CID 59442321) is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OCCN(C)c4nccs4)c(OCC(=O)O)c3)c12.

What is the InChIKey of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid?

The InChIKey is GUFOQXBZIVGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O4S/c1-27-7-4-9-33(2)15-18-14-29-24-23(18)25(31-17-30-24)32-19-5-6-20(21(13-19)38-16-22(35)36)37-11-10-34(3)26-28-8-12-39-26/h5-6,8,12-14,17,27H,4,7,9-11,15-16H2,1-3H3,(H,35,36)(H2,29,30,31,32).

What are the key properties of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid?

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid has a molecular weight of 554.68 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 59442321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).