4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C60H66F3N25S — CID 91027382

IUPAC4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncc(Sc3cccc(C4CN(c5nc(CC)nc(Nc6nccc(-c7ccc(CN8CCN(c9nc(CC)nc(Nc%10nc(-c%11ccccc%11)cc(C(F)(F)F)n%10)n9)CC8)cn7)n6)n5)CCN4C)c3)cn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-26-21-83(4)22-27-86)77-51-66-34-42(35-67-51)89-41-16-12-15-40(31-41)46-37-88(28-23-84(46)5)59-76-50(8-3)72-55(82-59)78-52-64-20-19-44(68-52)43-18-17-38(33-65-43)36-85-24-29-87(30-25-85)58-75-49(7-2)73-56(81-58)79-53-69-45(39-13-10-9-11-14-39)32-47(70-53)60(61,62)63/h9-20,31-35,46H,6-8,21-30,36-37H2,1-5H3,(H,64,68,72,76,78,82)(H,66,67,71,74,77,80)(H,69,70,73,75,79,81)
InChIKeyDWEMCMRJWUEGDO-UHFFFAOYSA-N
MW1226.42 g/mol
LogP8.00
Rot. Bonds19

About 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 91027382) has the molecular formula C60H66F3N25S and a molecular weight of 1226.42 g/mol. Its IUPAC name is 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID91027382
Molecular FormulaC60H66F3N25S
Molecular Weight1226.42 g/mol
Exact Mass1225.56
IUPAC Name4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncc(Sc3cccc(C4CN(c5nc(CC)nc(Nc6nccc(-c7ccc(CN8CCN(c9nc(CC)nc(Nc%10nc(-c%11ccccc%11)cc(C(F)(F)F)n%10)n9)CC8)cn7)n6)n5)CCN4C)c3)cn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-26-21-83(4)22-27-86)77-51-66-34-42(35-67-51)89-41-16-12-15-40(31-41)46-37-88(28-23-84(46)5)59-76-50(8-3)72-55(82-59)78-52-64-20-19-44(68-52)43-18-17-38(33-65-43)36-85-24-29-87(30-25-85)58-75-49(7-2)73-56(81-58)79-53-69-45(39-13-10-9-11-14-39)32-47(70-53)60(61,62)63/h9-20,31-35,46H,6-8,21-30,36-37H2,1-5H3,(H,64,68,72,76,78,82)(H,66,67,71,74,77,80)(H,69,70,73,75,79,81)
InChIKeyDWEMCMRJWUEGDO-UHFFFAOYSA-N
XLogP8.00
TPSA261.77 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.42
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155517886
4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-6-(4-pyridin-2-yl-piperazin-1-yl)-pyrimidine
CID 44392038
2-(4-Benzylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399353
4-(4-Methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 44399382
2,4-Dipyridin-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 3581940
2-Pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 4255701
2,4-Dipyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 4343574
2-Pyridin-2-yl-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 4428847
4-(4-Methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 24959024
4-(4-Methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 24959027
N-(5-methylsulfonylpyridin-2-yl)-2-propyl-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-amine
CID 57561144
2-(2-Methylpiperidin-1-yl)-4-(3-methylsulfanylphenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1,3,5-triazine
CID 57761102

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 91027382) is 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCc1nc(Nc2ncc(Sc3cccc(C4CN(c5nc(CC)nc(Nc6nccc(-c7ccc(CN8CCN(c9nc(CC)nc(Nc%10nc(-c%11ccccc%11)cc(C(F)(F)F)n%10)n9)CC8)cn7)n6)n5)CCN4C)c3)cn2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is DWEMCMRJWUEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-26-21-83(4)22-27-86)77-51-66-34-42(35-67-51)89-41-16-12-15-40(31-41)46-37-88(28-23-84(46)5)59-76-50(8-3)72-55(82-59)78-52-64-20-19-44(68-52)43-18-17-38(33-65-43)36-85-24-29-87(30-25-85)58-75-49(7-2)73-56(81-58)79-53-69-45(39-13-10-9-11-14-39)32-47(70-53)60(61,62)63/h9-20,31-35,46H,6-8,21-30,36-37H2,1-5H3,(H,64,68,72,76,78,82)(H,66,67,71,74,77,80)(H,69,70,73,75,79,81).
What are the key properties of 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 1226.42 g/mol, XLogP of 8.00, 19 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 91027382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).