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

C33H44N8O6 — CID 129073145

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

(2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 129073145) has the molecular formula C33H44N8O6 and a molecular weight of 648.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate
• PubChem CID: 129073145
• Molecular Formula: C33H44N8O6
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.34
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)ON5C(=O)CCC5=O)CC4)ccc3OC)c12
• InChI: InChI=1S/C33H44N8O6/c1-3-4-5-14-35-32-31-25(36-33(34)37-32)13-15-40(31)22-24-20-23(9-10-26(24)46-2)21-38-16-18-39(19-17-38)27(42)7-6-8-30(45)47-41-28(43)11-12-29(41)44/h9-10,13,15,20H,3-8,11-12,14,16-19,21-22H2,1-2H3,(H3,34,35,36,37)
• InChIKey: YLACRSTYJYQWTA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 165.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate (CID 129073145) is (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)ON5C(=O)CCC5=O)CC4)ccc3OC)c12.

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

The InChIKey is YLACRSTYJYQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O6/c1-3-4-5-14-35-32-31-25(36-33(34)37-32)13-15-40(31)22-24-20-23(9-10-26(24)46-2)21-38-16-18-39(19-17-38)27(42)7-6-8-30(45)47-41-28(43)11-12-29(41)44/h9-10,13,15,20H,3-8,11-12,14,16-19,21-22H2,1-2H3,(H3,34,35,36,37).

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

(2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 648.76 g/mol, XLogP of 3.09, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 129073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).