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

C34H48N8O4 — CID 129092743

IUPAC1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C34H48N8O4/c1-4-5-6-11-36-32-31-28(37-34(35)38-32)9-12-41(31)23-27-8-7-26(20-24(27)2)22-39-13-15-40(16-14-39)29(43)10-18-46-19-17-42-30(44)21-25(3)33(42)45/h7-9,12,20,25H,4-6,10-11,13-19,21-23H2,1-3H3,(H3,35,36,37,38)
InChIKeyOZTWJZIOHUHRIY-UHFFFAOYSA-N
MW632.81 g/mol
LogP3.42
Rot. Bonds15

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

1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 129092743) has the molecular formula C34H48N8O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID129092743
Molecular FormulaC34H48N8O4
Molecular Weight632.81 g/mol
Exact Mass632.38
IUPAC Name1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C34H48N8O4/c1-4-5-6-11-36-32-31-28(37-34(35)38-32)9-12-41(31)23-27-8-7-26(20-24(27)2)22-39-13-15-40(16-14-39)29(43)10-18-46-19-17-42-30(44)21-25(3)33(42)45/h7-9,12,20,25H,4-6,10-11,13-19,21-23H2,1-3H3,(H3,35,36,37,38)
InChIKeyOZTWJZIOHUHRIY-UHFFFAOYSA-N
XLogP3.42
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione (CID 129092743) is 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.
What is the InChIKey of 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is OZTWJZIOHUHRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O4/c1-4-5-6-11-36-32-31-28(37-34(35)38-32)9-12-41(31)23-27-8-7-26(20-24(27)2)22-39-13-15-40(16-14-39)29(43)10-18-46-19-17-42-30(44)21-25(3)33(42)45/h7-9,12,20,25H,4-6,10-11,13-19,21-23H2,1-3H3,(H3,35,36,37,38).
What are the key properties of 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 632.81 g/mol, XLogP of 3.42, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 129092743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).