4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol

C31H39N7O — CID 155119803

IUPAC4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol
SMILESCC/C=C/c1ccccc1N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CCCCC
InChIInChI=1S/C31H39N7O/c1-4-6-10-18-38-23-32-28-29(35(3)27-13-9-8-12-24(27)11-7-5-2)33-31(34-30(28)38)37-21-19-36(20-22-37)25-14-16-26(39)17-15-25/h7-9,11-17,23,39H,4-6,10,18-22H2,1-3H3/b11-7+
InChIKeyUJYXPRFBRZIREC-YRNVUSSQSA-N
MW525.70 g/mol
LogP6.24
Rot. Bonds10

About 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol

4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155119803) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155119803
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol
SMILESCC/C=C/c1ccccc1N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CCCCC
InChIInChI=1S/C31H39N7O/c1-4-6-10-18-38-23-32-28-29(35(3)27-13-9-8-12-24(27)11-7-5-2)33-31(34-30(28)38)37-21-19-36(20-22-37)25-14-16-26(39)17-15-25/h7-9,11-17,23,39H,4-6,10,18-22H2,1-3H3/b11-7+
InChIKeyUJYXPRFBRZIREC-YRNVUSSQSA-N
XLogP6.24
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
CID 165000825
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
CID 155102901
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol
CID 164764185
ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155103036
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
CID 165054887
4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155102967
ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 164764055

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol (CID 155119803) is 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol is CC/C=C/c1ccccc1N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CCCCC.
What is the InChIKey of 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is UJYXPRFBRZIREC-YRNVUSSQSA-N. The full InChI is InChI=1S/C31H39N7O/c1-4-6-10-18-38-23-32-28-29(35(3)27-13-9-8-12-24(27)11-7-5-2)33-31(34-30(28)38)37-21-19-36(20-22-37)25-14-16-26(39)17-15-25/h7-9,11-17,23,39H,4-6,10,18-22H2,1-3H3/b11-7+.
What are the key properties of 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 525.70 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[2-[(E)-but-1-enyl]-N-methylanilino]-9-pentylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155119803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).