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

C28H34ClN6O4S+ — CID 123814130

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

2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid (PubChem CID 123814130) has the molecular formula C28H34ClN6O4S+ and a molecular weight of 586.14 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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-[2-(4-chlorophenyl)sulfanylethoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid
• PubChem CID: 123814130
• Molecular Formula: C28H34ClN6O4S+
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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(OCCSc4ccc(Cl)cc4)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C28H33ClN6O4S/c1-30-10-3-11-35(2)16-19-15-31-27-26(19)28(33-18-32-27)34-21-6-9-23(24(14-21)39-17-25(36)37)38-12-13-40-22-7-4-20(29)5-8-22/h4-9,14-15,18,30H,3,10-13,16-17H2,1-2H3,(H,36,37)(H2,31,32,33,34)/p+1
• InChIKey: LISNKBBILVGDHA-UHFFFAOYSA-O
• XLogP: 4.45
• TPSA: 125.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	4.45
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-[2-(4-chlorophenyl)sulfanylethoxy]-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-[2-(4-chlorophenyl)sulfanylethoxy]-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetic acid (CID 123814130) is 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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-[2-(4-chlorophenyl)sulfanylethoxy]-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-[2-(4-chlorophenyl)sulfanylethoxy]-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(OCCSc4ccc(Cl)cc4)c(OCC(=O)O)c3)c12.

What is the InChIKey of 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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 LISNKBBILVGDHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33ClN6O4S/c1-30-10-3-11-35(2)16-19-15-31-27-26(19)28(33-18-32-27)34-21-6-9-23(24(14-21)39-17-25(36)37)38-12-13-40-22-7-4-20(29)5-8-22/h4-9,14-15,18,30H,3,10-13,16-17H2,1-2H3,(H,36,37)(H2,31,32,33,34)/p+1.

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

2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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 586.14 g/mol, XLogP of 4.45, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]-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 123814130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).