4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C60H66F3N25S — CID 91147331

IUPAC4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncc(Sc3ccc(C4CN(C)CCN4c4nc(CC)nc(Nc5nccc(-c6ccc(CN7CCN(c8nc(CC)nc(Nc9nc(-c%10ccccc%10)cc(C(F)(F)F)n9)n8)CC7)cn6)n5)n4)cc3)cn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-27-22-83(4)23-28-86)77-51-66-34-42(35-67-51)89-41-17-15-40(16-18-41)46-37-84(5)24-31-88(46)59-76-50(8-3)73-55(82-59)78-52-64-21-20-44(68-52)43-19-14-38(33-65-43)36-85-25-29-87(30-26-85)58-75-49(7-2)72-56(81-58)79-53-69-45(39-12-10-9-11-13-39)32-47(70-53)60(61,62)63/h9-21,32-35,46H,6-8,22-31,36-37H2,1-5H3,(H,64,68,73,76,78,82)(H,66,67,71,74,77,80)(H,69,70,72,75,79,81)
InChIKeyMVNCEXPYACFUSW-UHFFFAOYSA-N
MW1226.42 g/mol
LogP8.00
Rot. Bonds19

About 4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 91147331) has the molecular formula C60H66F3N25S and a molecular weight of 1226.42 g/mol. Its IUPAC name is 4-ethyl-N-[5-[4-[1-[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]-4-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-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID91147331
Molecular FormulaC60H66F3N25S
Molecular Weight1226.42 g/mol
Exact Mass1225.56
IUPAC Name4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncc(Sc3ccc(C4CN(C)CCN4c4nc(CC)nc(Nc5nccc(-c6ccc(CN7CCN(c8nc(CC)nc(Nc9nc(-c%10ccccc%10)cc(C(F)(F)F)n9)n8)CC7)cn6)n5)n4)cc3)cn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-27-22-83(4)23-28-86)77-51-66-34-42(35-67-51)89-41-17-15-40(16-18-41)46-37-84(5)24-31-88(46)59-76-50(8-3)73-55(82-59)78-52-64-21-20-44(68-52)43-19-14-38(33-65-43)36-85-25-29-87(30-26-85)58-75-49(7-2)72-56(81-58)79-53-69-45(39-12-10-9-11-13-39)32-47(70-53)60(61,62)63/h9-21,32-35,46H,6-8,22-31,36-37H2,1-5H3,(H,64,68,73,76,78,82)(H,66,67,71,74,77,80)(H,69,70,72,75,79,81)
InChIKeyMVNCEXPYACFUSW-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-[4-[1-[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]-4-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-Methylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399455
N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
CID 127024682
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
5-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 24960127
5-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 24960488
N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine
CID 46842345
N-(5-methylsulfonylpyridin-2-yl)-2-propyl-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-amine
CID 57561144

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[5-[4-[1-[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]-4-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-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 91147331) is 4-ethyl-N-[5-[4-[1-[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]-4-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-[4-[1-[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]-4-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-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCc1nc(Nc2ncc(Sc3ccc(C4CN(C)CCN4c4nc(CC)nc(Nc5nccc(-c6ccc(CN7CCN(c8nc(CC)nc(Nc9nc(-c%10ccccc%10)cc(C(F)(F)F)n9)n8)CC7)cn6)n5)n4)cc3)cn2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is MVNCEXPYACFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66F3N25S/c1-6-48-71-54(80-57(74-48)86-27-22-83(4)23-28-86)77-51-66-34-42(35-67-51)89-41-17-15-40(16-18-41)46-37-84(5)24-31-88(46)59-76-50(8-3)73-55(82-59)78-52-64-21-20-44(68-52)43-19-14-38(33-65-43)36-85-25-29-87(30-26-85)58-75-49(7-2)72-56(81-58)79-53-69-45(39-12-10-9-11-13-39)32-47(70-53)60(61,62)63/h9-21,32-35,46H,6-8,22-31,36-37H2,1-5H3,(H,64,68,73,76,78,82)(H,66,67,71,74,77,80)(H,69,70,72,75,79,81).
What are the key properties of 4-ethyl-N-[5-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-ethyl-N-[5-[4-[1-[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]-4-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-[4-[1-[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]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 91147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).