1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione

C31H44N8O3 — CID 129103799

About 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione

1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 129103799) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
• PubChem CID: 129103799
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN5C(=O)CC(C)C5=O)CC4)cc3OC)c12
• InChI: InChI=1S/C31H44N8O3/c1-4-5-6-10-33-29-28-25(34-31(32)35-29)9-11-38(28)21-24-8-7-23(19-26(24)42-3)20-37-14-12-36(13-15-37)16-17-39-27(40)18-22(2)30(39)41/h7-9,11,19,22H,4-6,10,12-18,20-21H2,1-3H3,(H3,32,33,34,35)
• InChIKey: RHAHKTKZFWTHMC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione (CID 129103799) is 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN5C(=O)CC(C)C5=O)CC4)cc3OC)c12.

What is the InChIKey of 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione?

The InChIKey is RHAHKTKZFWTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-4-5-6-10-33-29-28-25(34-31(32)35-29)9-11-38(28)21-24-8-7-23(19-26(24)42-3)20-37-14-12-36(13-15-37)16-17-39-27(40)18-22(2)30(39)41/h7-9,11,19,22H,4-6,10,12-18,20-21H2,1-3H3,(H3,32,33,34,35).

What are the key properties of 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione?

1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 576.75 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 129103799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).