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

C25H30N8 — CID 54759842

IUPAC2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyBJQHKZQCLPRNHN-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.65
Rot. Bonds6

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

2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (PubChem CID 54759842) has the molecular formula C25H30N8 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
PubChem CID54759842
Molecular FormulaC25H30N8
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyBJQHKZQCLPRNHN-UHFFFAOYSA-N
XLogP4.65
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (CID 54759842) is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.
What is the SMILES notation for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The canonical SMILES for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The InChIKey is BJQHKZQCLPRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 442.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 54759842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).