9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine

C111H108F3N17 — CID 158334172

IUPAC9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine
SMILESC(CCCCCc1nc(-c2ccccc2)nc2nc[nH]c12)=C(c1ccccc1)c1ccccc1.Cn1cnc2c(CCCCC=C(c3ccccc3)c3ccccc3)ncnc21.Cn1cnc2c(CCCCCC=C(c3ccccc3)c3ccccc3)nc(C(F)(F)F)nc21.Nc1nc(CCCCCC=C(c2ccccc2)c2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C31H31N5.C30H28N4.C26H25F3N4.C24H24N4/c32-31-34-28(29-30(35-31)36(23-33-29)22-24-14-6-3-7-15-24)21-13-2-1-12-20-27(25-16-8-4-9-17-25)26-18-10-5-11-19-26;1(12-20-26(23-14-6-3-7-15-23)24-16-8-4-9-17-24)2-13-21-27-28-30(32-22-31-28)34-29(33-27)25-18-10-5-11-19-25;1-33-18-30-23-22(31-25(26(27,28)29)32-24(23)33)17-11-3-2-10-16-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-28-18-27-23-22(25-17-26-24(23)28)16-10-4-9-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h3-11,14-20,23H,1-2,12-13,21-22H2,(H2,32,34,35);3-11,14-20,22H,1-2,12-13,21H2,(H,31,32,33,34);4-9,12-16,18H,2-3,10-11,17H2,1H3;2-3,5-8,11-15,17-18H,4,9-10,16H2,1H3
InChIKeyGQJKUEWZWRVIQL-UHFFFAOYSA-N
MW1737.20 g/mol
LogP25.77
Rot. Bonds34

About 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine

9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine (PubChem CID 158334172) has the molecular formula C111H108F3N17 and a molecular weight of 1737.20 g/mol. Its IUPAC name is 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine.

Molecular Properties

Compound Name9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine
PubChem CID158334172
Molecular FormulaC111H108F3N17
Molecular Weight1737.20 g/mol
Exact Mass1735.89
IUPAC Name9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine
SMILESC(CCCCCc1nc(-c2ccccc2)nc2nc[nH]c12)=C(c1ccccc1)c1ccccc1.Cn1cnc2c(CCCCC=C(c3ccccc3)c3ccccc3)ncnc21.Cn1cnc2c(CCCCCC=C(c3ccccc3)c3ccccc3)nc(C(F)(F)F)nc21.Nc1nc(CCCCCC=C(c2ccccc2)c2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C31H31N5.C30H28N4.C26H25F3N4.C24H24N4/c32-31-34-28(29-30(35-31)36(23-33-29)22-24-14-6-3-7-15-24)21-13-2-1-12-20-27(25-16-8-4-9-17-25)26-18-10-5-11-19-26;1(12-20-26(23-14-6-3-7-15-23)24-16-8-4-9-17-24)2-13-21-27-28-30(32-22-31-28)34-29(33-27)25-18-10-5-11-19-25;1-33-18-30-23-22(31-25(26(27,28)29)32-24(23)33)17-11-3-2-10-16-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-28-18-27-23-22(25-17-26-24(23)28)16-10-4-9-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h3-11,14-20,23H,1-2,12-13,21-22H2,(H2,32,34,35);3-11,14-20,22H,1-2,12-13,21H2,(H,31,32,33,34);4-9,12-16,18H,2-3,10-11,17H2,1H3;2-3,5-8,11-15,17-18H,4,9-10,16H2,1H3
InChIKeyGQJKUEWZWRVIQL-UHFFFAOYSA-N
XLogP25.77
TPSA211.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.20
LogP ≤ 525.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine with MolForge

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Related Compounds

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CID 57393217
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CID 162647710
4-(3,3-Dimethyl-6-(9H-purin-6-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50938949
6-(4-fluorophenyl)-4-[4-[5-(4-fluorophenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118356318
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413845
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-[2-(trifluoromethyl)-4-pyridyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118414043
6-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-phenylimidazol-4-yl]-7H-purine
CID 71459107
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-(2-pyrrolidin-1-yl-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413835
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-[2-(4-methyl-1-piperidyl)-4-pyridyl]-7H-pyrrolo[2,3-d]pyrimidine
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CID 117091233
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093725

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine?
The IUPAC name of 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine (CID 158334172) is 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine.
What is the SMILES notation for 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine?
The canonical SMILES for 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine is C(CCCCCc1nc(-c2ccccc2)nc2nc[nH]c12)=C(c1ccccc1)c1ccccc1.Cn1cnc2c(CCCCC=C(c3ccccc3)c3ccccc3)ncnc21.Cn1cnc2c(CCCCCC=C(c3ccccc3)c3ccccc3)nc(C(F)(F)F)nc21.Nc1nc(CCCCCC=C(c2ccccc2)c2ccccc2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine?
The InChIKey is GQJKUEWZWRVIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5.C30H28N4.C26H25F3N4.C24H24N4/c32-31-34-28(29-30(35-31)36(23-33-29)22-24-14-6-3-7-15-24)21-13-2-1-12-20-27(25-16-8-4-9-17-25)26-18-10-5-11-19-26;1(12-20-26(23-14-6-3-7-15-23)24-16-8-4-9-17-24)2-13-21-27-28-30(32-22-31-28)34-29(33-27)25-18-10-5-11-19-25;1-33-18-30-23-22(31-25(26(27,28)29)32-24(23)33)17-11-3-2-10-16-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-28-18-27-23-22(25-17-26-24(23)28)16-10-4-9-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h3-11,14-20,23H,1-2,12-13,21-22H2,(H2,32,34,35);3-11,14-20,22H,1-2,12-13,21H2,(H,31,32,33,34);4-9,12-16,18H,2-3,10-11,17H2,1H3;2-3,5-8,11-15,17-18H,4,9-10,16H2,1H3.
What are the key properties of 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine?
9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine has a molecular weight of 1737.20 g/mol, XLogP of 25.77, 34 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(7,7-diphenylhept-6-enyl)purin-2-amine;6-(7,7-diphenylhept-6-enyl)-9-methyl-2-(trifluoromethyl)purine;6-(7,7-diphenylhept-6-enyl)-2-phenyl-7H-purine;6-(6,6-diphenylhex-5-enyl)-9-methylpurine is sourced from PubChem (CID 158334172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).