2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine

C28H38N10 — CID 89482649

IUPAC2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
SMILESCC(C)Nn1c(Nc2ccccc2)nc2cnc(Nc3ccc(NCCCN4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H38N10/c1-21(2)35-38-26-25(33-28(38)32-23-8-5-4-6-9-23)20-30-27(34-26)31-24-12-10-22(11-13-24)29-14-7-15-37-18-16-36(3)17-19-37/h4-6,8-13,20-21,29,35H,7,14-19H2,1-3H3,(H,32,33)(H,30,31,34)
InChIKeyPCMKWUDGTSOJIM-UHFFFAOYSA-N
MW514.68 g/mol
LogP4.31
Rot. Bonds11

About 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine

2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine (PubChem CID 89482649) has the molecular formula C28H38N10 and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine.

Molecular Properties

Compound Name2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
PubChem CID89482649
Molecular FormulaC28H38N10
Molecular Weight514.68 g/mol
Exact Mass514.33
IUPAC Name2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
SMILESCC(C)Nn1c(Nc2ccccc2)nc2cnc(Nc3ccc(NCCCN4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H38N10/c1-21(2)35-38-26-25(33-28(38)32-23-8-5-4-6-9-23)20-30-27(34-26)31-24-12-10-22(11-13-24)29-14-7-15-37-18-16-36(3)17-19-37/h4-6,8-13,20-21,29,35H,7,14-19H2,1-3H3,(H,32,33)(H,30,31,34)
InChIKeyPCMKWUDGTSOJIM-UHFFFAOYSA-N
XLogP4.31
TPSA98.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine?
The IUPAC name of 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine (CID 89482649) is 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine.
What is the SMILES notation for 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine?
The canonical SMILES for 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine is CC(C)Nn1c(Nc2ccccc2)nc2cnc(Nc3ccc(NCCCN4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine?
The InChIKey is PCMKWUDGTSOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10/c1-21(2)35-38-26-25(33-28(38)32-23-8-5-4-6-9-23)20-30-27(34-26)31-24-12-10-22(11-13-24)29-14-7-15-37-18-16-36(3)17-19-37/h4-6,8-13,20-21,29,35H,7,14-19H2,1-3H3,(H,32,33)(H,30,31,34).
What are the key properties of 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine?
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine has a molecular weight of 514.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine is sourced from PubChem (CID 89482649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).