1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid

C25H34N6O3 — CID 118484693

About 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 118484693) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118484693
• Molecular Formula: C25H34N6O3
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.27
• IUPAC Name: 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCC4C(=O)O)ccc3OC)c12
• InChI: InChI=1S/C25H34N6O3/c1-3-4-5-11-27-23-22-19(28-25(26)29-23)10-13-31(22)16-18-14-17(8-9-21(18)34-2)15-30-12-6-7-20(30)24(32)33/h8-10,13-14,20H,3-7,11-12,15-16H2,1-2H3,(H,32,33)(H3,26,27,28,29)
• InChIKey: YATPCANSKUAXLN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid (CID 118484693) is 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCC4C(=O)O)ccc3OC)c12.

What is the InChIKey of 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YATPCANSKUAXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-3-4-5-11-27-23-22-19(28-25(26)29-23)10-13-31(22)16-18-14-17(8-9-21(18)34-2)15-30-12-6-7-20(30)24(32)33/h8-10,13-14,20H,3-7,11-12,15-16H2,1-2H3,(H,32,33)(H3,26,27,28,29).

What are the key properties of 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?

1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 466.59 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118484693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).