N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

C39H57N9O6 — CID 160611635

About N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 160611635) has the molecular formula C39H57N9O6 and a molecular weight of 747.94 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
• PubChem CID: 160611635
• Molecular Formula: C39H57N9O6
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.44
• IUPAC Name: N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
• InChI: InChI=1S/C39H57N9O6/c1-4-5-6-12-42-37-36-32(43-39(40)44-37)9-14-47(36)27-31-8-7-30(24-28(31)2)26-45-16-18-46(19-17-45)34(50)11-20-53-22-23-54-21-13-41-33(49)10-15-48-35(51)25-29(3)38(48)52/h7-9,14,24,29H,4-6,10-13,15-23,25-27H2,1-3H3,(H,41,49)(H3,40,42,43,44)
• InChIKey: NPQIKIATIFZTOQ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 177.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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 N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The IUPAC name of N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 160611635) is N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.

What is the InChIKey of N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The InChIKey is NPQIKIATIFZTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N9O6/c1-4-5-6-12-42-37-36-32(43-39(40)44-37)9-14-47(36)27-31-8-7-30(24-28(31)2)26-45-16-18-46(19-17-45)34(50)11-20-53-22-23-54-21-13-41-33(49)10-15-48-35(51)25-29(3)38(48)52/h7-9,14,24,29H,4-6,10-13,15-23,25-27H2,1-3H3,(H,41,49)(H3,40,42,43,44).

What are the key properties of N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 747.94 g/mol, XLogP of 2.94, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 160611635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).