4-[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]ethylamino]-2-methyl-4-oxobutanoic acid

C40H59N11O6 — CID 129092748

IUPAC4-[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]ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(C(C)NC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12
InChIInChI=1S/C40H59N11O6/c1-5-6-7-12-42-38-37-33(44-40(41)45-38)10-13-50(37)26-32-9-8-31(23-28(32)2)25-48-14-16-49(17-15-48)36(53)11-19-56-21-22-57-20-18-51-27-34(46-47-51)30(4)43-35(52)24-29(3)39(54)55/h8-10,13,23,27,29-30H,5-7,11-12,14-22,24-26H2,1-4H3,(H,43,52)(H,54,55)(H3,41,42,44,45)
InChIKeyJHIKWTJYHJAMBV-UHFFFAOYSA-N
MW789.98 g/mol
LogP3.62
Rot. Bonds23

About 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid

4-[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]ethylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 129092748) has the molecular formula C40H59N11O6 and a molecular weight of 789.98 g/mol. Its IUPAC name is 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[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]ethylamino]-2-methyl-4-oxobutanoic acid
PubChem CID129092748
Molecular FormulaC40H59N11O6
Molecular Weight789.98 g/mol
Exact Mass789.46
IUPAC Name4-[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]ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(C(C)NC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12
InChIInChI=1S/C40H59N11O6/c1-5-6-7-12-42-38-37-33(44-40(41)45-38)10-13-50(37)26-32-9-8-31(23-28(32)2)25-48-14-16-49(17-15-48)36(53)11-19-56-21-22-57-20-18-51-27-34(46-47-51)30(4)43-35(52)24-29(3)39(54)55/h8-10,13,23,27,29-30H,5-7,11-12,14-22,24-26H2,1-4H3,(H,43,52)(H,54,55)(H3,41,42,44,45)
InChIKeyJHIKWTJYHJAMBV-UHFFFAOYSA-N
XLogP3.62
TPSA207.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid (CID 129092748) is 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCn5cc(C(C)NC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12.
What is the InChIKey of 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid?
The InChIKey is JHIKWTJYHJAMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N11O6/c1-5-6-7-12-42-38-37-33(44-40(41)45-38)10-13-50(37)26-32-9-8-31(23-28(32)2)25-48-14-16-49(17-15-48)36(53)11-19-56-21-22-57-20-18-51-27-34(46-47-51)30(4)43-35(52)24-29(3)39(54)55/h8-10,13,23,27,29-30H,5-7,11-12,14-22,24-26H2,1-4H3,(H,43,52)(H,54,55)(H3,41,42,44,45).
What are the key properties of 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid?
4-[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]ethylamino]-2-methyl-4-oxobutanoic acid has a molecular weight of 789.98 g/mol, XLogP of 3.62, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]ethylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).