4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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

C63H71F3N24S — CID 162588271

IUPAC4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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(CCCc5nccc(-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/C63H71F3N24S/c1-6-51-74-55(80-62(79-51)90-34-27-86(5)40-49(90)43-18-20-44(21-19-43)91-45-37-69-56(70-38-45)81-58-75-52(7-2)77-60(83-58)88-30-25-85(4)26-31-88)16-12-15-54-67-24-23-47(71-54)46-22-17-41(36-68-46)39-87-28-32-89(33-29-87)61-78-53(8-3)76-59(84-61)82-57-72-48(42-13-10-9-11-14-42)35-50(73-57)63(64,65)66/h9-11,13-14,17-24,35-38,49H,6-8,12,15-16,25-34,39-40H2,1-5H3,(H,69,70,75,77,81,83)(H,72,73,76,78,82,84)
InChIKeyWZGLPSDTFIHMLM-UHFFFAOYSA-N
MW1253.49 g/mol
LogP8.43
Rot. Bonds21

About 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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-[3-[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]propyl]-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 162588271) has the molecular formula C63H71F3N24S and a molecular weight of 1253.49 g/mol. Its IUPAC name is 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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-[3-[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]propyl]-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 CID162588271
Molecular FormulaC63H71F3N24S
Molecular Weight1253.49 g/mol
Exact Mass1252.60
IUPAC Name4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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(CCCc5nccc(-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/C63H71F3N24S/c1-6-51-74-55(80-62(79-51)90-34-27-86(5)40-49(90)43-18-20-44(21-19-43)91-45-37-69-56(70-38-45)81-58-75-52(7-2)77-60(83-58)88-30-25-85(4)26-31-88)16-12-15-54-67-24-23-47(71-54)46-22-17-41(36-68-46)39-87-28-32-89(33-29-87)61-78-53(8-3)76-59(84-61)82-57-72-48(42-13-10-9-11-14-42)35-50(73-57)63(64,65)66/h9-11,13-14,17-24,35-38,49H,6-8,12,15-16,25-34,39-40H2,1-5H3,(H,69,70,75,77,81,83)(H,72,73,76,78,82,84)
InChIKeyWZGLPSDTFIHMLM-UHFFFAOYSA-N
XLogP8.43
TPSA249.74 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.49
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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-[3-[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]propyl]-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-[3-[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]propyl]-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 162588271) is 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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-[3-[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]propyl]-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-[3-[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]propyl]-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(CCCc5nccc(-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-[3-[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]propyl]-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 WZGLPSDTFIHMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71F3N24S/c1-6-51-74-55(80-62(79-51)90-34-27-86(5)40-49(90)43-18-20-44(21-19-43)91-45-37-69-56(70-38-45)81-58-75-52(7-2)77-60(83-58)88-30-25-85(4)26-31-88)16-12-15-54-67-24-23-47(71-54)46-22-17-41(36-68-46)39-87-28-32-89(33-29-87)61-78-53(8-3)76-59(84-61)82-57-72-48(42-13-10-9-11-14-42)35-50(73-57)63(64,65)66/h9-11,13-14,17-24,35-38,49H,6-8,12,15-16,25-34,39-40H2,1-5H3,(H,69,70,75,77,81,83)(H,72,73,76,78,82,84).
What are the key properties of 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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-[3-[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]propyl]-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 1253.49 g/mol, XLogP of 8.43, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-[4-[1-[4-ethyl-6-[3-[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]propyl]-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 162588271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).