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

C31H40N7O8+ — CID 123697374

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

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid (PubChem CID 123697374) has the molecular formula C31H40N7O8+ and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid
• PubChem CID: 123697374
• Molecular Formula: C31H40N7O8+
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29
• IUPAC Name: 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid
• SMILES: CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C31H39N7O8/c1-32-9-6-10-38(2)15-19-14-33-30-28(19)31(35-18-34-30)37-20-7-8-22(23(11-20)46-17-27(40)41)45-16-26(39)36-21-12-24(42-3)29(44-5)25(13-21)43-4/h7-8,11-14,18,32H,6,9-10,15-17H2,1-5H3,(H,36,39)(H,40,41)(H2,33,34,35,37)/p+1
• InChIKey: ZTTWFDXBBGFGTQ-UHFFFAOYSA-O
• XLogP: 2.67
• TPSA: 182.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
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-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid?

The IUPAC name of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid (CID 123697374) is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)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-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCC(=O)Nc4cc(OC)c(OC)c(OC)c4)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-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid?

The InChIKey is ZTTWFDXBBGFGTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39N7O8/c1-32-9-6-10-38(2)15-19-14-33-30-28(19)31(35-18-34-30)37-20-7-8-22(23(11-20)46-17-27(40)41)45-16-26(39)36-21-12-24(42-3)29(44-5)25(13-21)43-4/h7-8,11-14,18,32H,6,9-10,15-17H2,1-5H3,(H,36,39)(H,40,41)(H2,33,34,35,37)/p+1.

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

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid has a molecular weight of 638.70 g/mol, XLogP of 2.67, 18 rotatable bonds, 5 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-1-ium-4-yl]amino]-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 123697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).