2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol

C57H71F3N14O2 — CID 143941997

IUPAC2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol
SMILESCCn1c(C(F)(F)F)nc2nc(N3CCN(c4ccc(OCCn5cnc6nc(NCC(O)C7=CCN(C)C=C7)nc(Nc7cc(C(C)(C)C)ccc7C)c65)cc4)C(C)(C)C3)nc(Nc3cc(C(C)(C)C)ccc3C)c21
InChIInChI=1S/C57H71F3N14O2/c1-13-73-46-49(64-43-31-39(55(7,8)9)17-15-36(43)3)68-53(69-50(46)65-51(73)57(58,59)60)71-26-27-74(56(10,11)33-71)40-18-20-41(21-19-40)76-29-28-72-34-62-47-45(72)48(63-42-30-38(54(4,5)6)16-14-35(42)2)67-52(66-47)61-32-44(75)37-22-24-70(12)25-23-37/h14-24,30-31,34,44,75H,13,25-29,32-33H2,1-12H3,(H,64,68,69)(H2,61,63,66,67)
InChIKeyJAHTWYUVWBZQEP-UHFFFAOYSA-N
MW1041.28 g/mol
LogP11.05
Rot. Bonds15

About 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol

2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol (PubChem CID 143941997) has the molecular formula C57H71F3N14O2 and a molecular weight of 1041.28 g/mol. Its IUPAC name is 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol.

Molecular Properties

Compound Name2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol
PubChem CID143941997
Molecular FormulaC57H71F3N14O2
Molecular Weight1041.28 g/mol
Exact Mass1040.58
IUPAC Name2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol
SMILESCCn1c(C(F)(F)F)nc2nc(N3CCN(c4ccc(OCCn5cnc6nc(NCC(O)C7=CCN(C)C=C7)nc(Nc7cc(C(C)(C)C)ccc7C)c65)cc4)C(C)(C)C3)nc(Nc3cc(C(C)(C)C)ccc3C)c21
InChIInChI=1S/C57H71F3N14O2/c1-13-73-46-49(64-43-31-39(55(7,8)9)17-15-36(43)3)68-53(69-50(46)65-51(73)57(58,59)60)71-26-27-74(56(10,11)33-71)40-18-20-41(21-19-40)76-29-28-72-34-62-47-45(72)48(63-42-30-38(54(4,5)6)16-14-35(42)2)67-52(66-47)61-32-44(75)37-22-24-70(12)25-23-37/h14-24,30-31,34,44,75H,13,25-29,32-33H2,1-12H3,(H,64,68,69)(H2,61,63,66,67)
InChIKeyJAHTWYUVWBZQEP-UHFFFAOYSA-N
XLogP11.05
TPSA162.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.28
LogP ≤ 511.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol with MolForge

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Related Compounds

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-7H-purin-6-amine
CID 44626366
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine
CID 44814464
N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
CID 44814465
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-propan-2-ylpurin-6-amine
CID 46884676
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7,8-dimethylpurin-6-amine
CID 46884678
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-8-(trifluoromethyl)purin-6-amine
CID 46884679
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methylpurin-6-amine
CID 46884705
6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine
CID 46884708
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-9-methylpurin-6-amine
CID 46883869
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7H-purin-6-amine
CID 46884650
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-(2,2,2-trifluoroethyl)purin-6-amine
CID 46884677
3-[4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenoxy]propan-1-ol
CID 71521092

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol?
The IUPAC name of 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol (CID 143941997) is 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol.
What is the SMILES notation for 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol?
The canonical SMILES for 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol is CCn1c(C(F)(F)F)nc2nc(N3CCN(c4ccc(OCCn5cnc6nc(NCC(O)C7=CCN(C)C=C7)nc(Nc7cc(C(C)(C)C)ccc7C)c65)cc4)C(C)(C)C3)nc(Nc3cc(C(C)(C)C)ccc3C)c21.
What is the InChIKey of 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol?
The InChIKey is JAHTWYUVWBZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71F3N14O2/c1-13-73-46-49(64-43-31-39(55(7,8)9)17-15-36(43)3)68-53(69-50(46)65-51(73)57(58,59)60)71-26-27-74(56(10,11)33-71)40-18-20-41(21-19-40)76-29-28-72-34-62-47-45(72)48(63-42-30-38(54(4,5)6)16-14-35(42)2)67-52(66-47)61-32-44(75)37-22-24-70(12)25-23-37/h14-24,30-31,34,44,75H,13,25-29,32-33H2,1-12H3,(H,64,68,69)(H2,61,63,66,67).
What are the key properties of 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol?
2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol has a molecular weight of 1041.28 g/mol, XLogP of 11.05, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-tert-butyl-2-methylanilino)-7-[2-[4-[4-[6-(5-tert-butyl-2-methylanilino)-7-ethyl-8-(trifluoromethyl)purin-2-yl]-2,2-dimethylpiperazin-1-yl]phenoxy]ethyl]purin-2-yl]amino]-1-(1-methyl-2H-pyridin-4-yl)ethanol is sourced from PubChem (CID 143941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).