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

C28H34N8 — CID 54761307

IUPAC9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyAHHAKQCKRCKTEH-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.57
Rot. Bonds6

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

9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine (PubChem CID 54761307) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
PubChem CID54761307
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyAHHAKQCKRCKTEH-UHFFFAOYSA-N
XLogP5.57
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.57
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 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The IUPAC name of 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine (CID 54761307) is 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The InChIKey is AHHAKQCKRCKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33).
What are the key properties of 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine has a molecular weight of 482.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine is sourced from PubChem (CID 54761307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).