9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine

C46H35F3N12 — CID 123516401

IUPAC9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine
SMILESCc1cc(Nc2ncnc3c2ncn3Cc2cc3cccc(C)c3nc2-c2ccccc2C(F)(F)F)cc(-c2nc3c(C)cccc3cc2Cn2cnc3c(N)ncnc32)c1
InChIInChI=1S/C46H35F3N12/c1-25-14-30(38-31(16-28-10-6-8-26(2)36(28)58-38)19-60-23-55-40-42(50)51-21-53-44(40)60)18-33(15-25)57-43-41-45(54-22-52-43)61(24-56-41)20-32-17-29-11-7-9-27(3)37(29)59-39(32)34-12-4-5-13-35(34)46(47,48)49/h4-18,21-24H,19-20H2,1-3H3,(H2,50,51,53)(H,52,54,57)
InChIKeyJMFPNMWTSBCDCG-UHFFFAOYSA-N
MW812.86 g/mol
LogP9.76
Rot. Bonds8

About 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine

9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine (PubChem CID 123516401) has the molecular formula C46H35F3N12 and a molecular weight of 812.86 g/mol. Its IUPAC name is 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine
PubChem CID123516401
Molecular FormulaC46H35F3N12
Molecular Weight812.86 g/mol
Exact Mass812.31
IUPAC Name9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine
SMILESCc1cc(Nc2ncnc3c2ncn3Cc2cc3cccc(C)c3nc2-c2ccccc2C(F)(F)F)cc(-c2nc3c(C)cccc3cc2Cn2cnc3c(N)ncnc32)c1
InChIInChI=1S/C46H35F3N12/c1-25-14-30(38-31(16-28-10-6-8-26(2)36(28)58-38)19-60-23-55-40-42(50)51-21-53-44(40)60)18-33(15-25)57-43-41-45(54-22-52-43)61(24-56-41)20-32-17-29-11-7-9-27(3)37(29)59-39(32)34-12-4-5-13-35(34)46(47,48)49/h4-18,21-24H,19-20H2,1-3H3,(H2,50,51,53)(H,52,54,57)
InChIKeyJMFPNMWTSBCDCG-UHFFFAOYSA-N
XLogP9.76
TPSA151.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.86
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine with MolForge

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Related Compounds

N-(2-aminoethyl)-12-methyl-12,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11(15),13,16-octaen-16-amine
CID 9900652
US11420970, Example 198
CID 156073186
N-(2,6-dimethylphenyl)-12-piperazin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605714
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 121596801
9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
CID 71453678
N-(2-methyl-5-(quinoxalin-2-yl)phenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11154615
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-5H-pyrimido[5,4-b]indole
CID 11200621
7-[4-[[4-(6-Aminopurin-9-yl)piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11584546
7-[4-[[4-(2-Methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11663666
2-Butyl-1-(naphthalen-1-ylmethyl)-1H-imidazo[4,5-c]quinolin-4-amine
CID 52946707
N-[1-[8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250077
3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine
CID 56933328

Frequently Asked Questions

What is the IUPAC name of 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine (CID 123516401) is 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine is Cc1cc(Nc2ncnc3c2ncn3Cc2cc3cccc(C)c3nc2-c2ccccc2C(F)(F)F)cc(-c2nc3c(C)cccc3cc2Cn2cnc3c(N)ncnc32)c1.
What is the InChIKey of 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine?
The InChIKey is JMFPNMWTSBCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35F3N12/c1-25-14-30(38-31(16-28-10-6-8-26(2)36(28)58-38)19-60-23-55-40-42(50)51-21-53-44(40)60)18-33(15-25)57-43-41-45(54-22-52-43)61(24-56-41)20-32-17-29-11-7-9-27(3)37(29)59-39(32)34-12-4-5-13-35(34)46(47,48)49/h4-18,21-24H,19-20H2,1-3H3,(H2,50,51,53)(H,52,54,57).
What are the key properties of 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine?
9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine has a molecular weight of 812.86 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-methyl-2-[3-methyl-5-[[9-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]purin-6-yl]amino]phenyl]quinolin-3-yl]methyl]purin-6-amine is sourced from PubChem (CID 123516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).