1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione

C39H55N11O5 — CID 129092751

IUPAC1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(CN6C(=O)CC(C)C6=O)nn5)CC4)cc3C)c12
InChIInChI=1S/C39H55N11O5/c1-4-5-6-11-41-37-36-33(42-39(40)43-37)9-12-48(36)25-31-8-7-30(22-28(31)2)24-46-13-15-47(16-14-46)34(51)10-18-54-20-21-55-19-17-49-26-32(44-45-49)27-50-35(52)23-29(3)38(50)53/h7-9,12,22,26,29H,4-6,10-11,13-21,23-25,27H2,1-3H3,(H3,40,41,42,43)
InChIKeyOHDNIRAAYBXKDF-UHFFFAOYSA-N
MW757.94 g/mol
LogP3.23
Rot. Bonds20

About 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione

1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 129092751) has the molecular formula C39H55N11O5 and a molecular weight of 757.94 g/mol. Its IUPAC name is 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID129092751
Molecular FormulaC39H55N11O5
Molecular Weight757.94 g/mol
Exact Mass757.44
IUPAC Name1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(CN6C(=O)CC(C)C6=O)nn5)CC4)cc3C)c12
InChIInChI=1S/C39H55N11O5/c1-4-5-6-11-41-37-36-33(42-39(40)43-37)9-12-48(36)25-31-8-7-30(22-28(31)2)24-46-13-15-47(16-14-46)34(51)10-18-54-20-21-55-19-17-49-26-32(44-45-49)27-50-35(52)23-29(3)38(50)53/h7-9,12,22,26,29H,4-6,10-11,13-21,23-25,27H2,1-3H3,(H3,40,41,42,43)
InChIKeyOHDNIRAAYBXKDF-UHFFFAOYSA-N
XLogP3.23
TPSA178.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione (CID 129092751) is 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(CN6C(=O)CC(C)C6=O)nn5)CC4)cc3C)c12.
What is the InChIKey of 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is OHDNIRAAYBXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N11O5/c1-4-5-6-11-41-37-36-33(42-39(40)43-37)9-12-48(36)25-31-8-7-30(22-28(31)2)24-46-13-15-47(16-14-46)34(51)10-18-54-20-21-55-19-17-49-26-32(44-45-49)27-50-35(52)23-29(3)38(50)53/h7-9,12,22,26,29H,4-6,10-11,13-21,23-25,27H2,1-3H3,(H3,40,41,42,43).
What are the key properties of 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 757.94 g/mol, XLogP of 3.23, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[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]triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 129092751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).