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

C27H33N6O4+ — CID 123473298

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

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-phenylmethoxyphenoxy]acetic acid (PubChem CID 123473298) has the molecular formula C27H33N6O4+ and a molecular weight of 505.60 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-phenylmethoxyphenoxy]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-phenylmethoxyphenoxy]acetic acid
• PubChem CID: 123473298
• Molecular Formula: C27H33N6O4+
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-phenylmethoxyphenoxy]acetic acid
• SMILES: CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCc4ccccc4)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C27H32N6O4/c1-28-11-6-12-33(2)15-20-14-29-26-25(20)27(31-18-30-26)32-21-9-10-22(23(13-21)37-17-24(34)35)36-16-19-7-4-3-5-8-19/h3-5,7-10,13-14,18,28H,6,11-12,15-17H2,1-2H3,(H,34,35)(H2,29,30,31,32)/p+1
• InChIKey: ZADGLVVZEKPQRE-UHFFFAOYSA-O
• XLogP: 3.20
• TPSA: 125.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-phenylmethoxyphenoxy]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-phenylmethoxyphenoxy]acetic acid (CID 123473298) is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-phenylmethoxyphenoxy]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-phenylmethoxyphenoxy]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-phenylmethoxyphenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(OCc4ccccc4)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-phenylmethoxyphenoxy]acetic acid?

The InChIKey is ZADGLVVZEKPQRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N6O4/c1-28-11-6-12-33(2)15-20-14-29-26-25(20)27(31-18-30-26)32-21-9-10-22(23(13-21)37-17-24(34)35)36-16-19-7-4-3-5-8-19/h3-5,7-10,13-14,18,28H,6,11-12,15-17H2,1-2H3,(H,34,35)(H2,29,30,31,32)/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-phenylmethoxyphenoxy]acetic acid?

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-phenylmethoxyphenoxy]acetic acid has a molecular weight of 505.60 g/mol, XLogP of 3.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-phenylmethoxyphenoxy]acetic acid is sourced from PubChem (CID 123473298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).