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

C33H44N7O4+ — CID 123553431

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

2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid (PubChem CID 123553431) has the molecular formula C33H44N7O4+ and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid
• PubChem CID: 123553431
• Molecular Formula: C33H44N7O4+
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.34
• IUPAC Name: 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid
• SMILES: CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCC4CCN(Cc5ccccc5)CC4)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C33H43N7O4/c1-34-13-6-14-39(2)20-26-18-35-32-31(26)33(37-23-36-32)38-27-9-10-28(29(17-27)44-22-30(41)42)43-21-25-11-15-40(16-12-25)19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,25,34H,6,11-16,19-22H2,1-2H3,(H,41,42)(H2,35,36,37,38)/p+1
• InChIKey: AHBFHXATOAWACK-UHFFFAOYSA-O
• XLogP: 3.92
• TPSA: 129.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid (CID 123553431) is 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCC4CCN(Cc5ccccc5)CC4)c(OCC(=O)O)c3)c12.

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

The InChIKey is AHBFHXATOAWACK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43N7O4/c1-34-13-6-14-39(2)20-26-18-35-32-31(26)33(37-23-36-32)38-27-9-10-28(29(17-27)44-22-30(41)42)43-21-25-11-15-40(16-12-25)19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,25,34H,6,11-16,19-22H2,1-2H3,(H,41,42)(H2,35,36,37,38)/p+1.

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

2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid has a molecular weight of 602.76 g/mol, XLogP of 3.92, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-benzylpiperidin-4-yl)methoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 123553431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).