N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C54H58FN19OS — CID 123430777

IUPACN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1c(Nc2nc(CC(C)N3CCc4ccc(Nc5ncnc(N6CCN(c7ncc(Cc8ccccc8)cn7)CC6)n5)cc4C3)nc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1C1COC1
InChIInChI=1S/C54H58FN19OS/c1-36(73-15-14-40-12-13-42(26-41(40)32-73)63-49-60-35-61-53(67-49)71-20-16-69(17-21-71)51-56-27-39(28-57-51)25-38-8-4-3-5-9-38)24-48-65-50(64-46-31-62-74(37(46)2)43-33-75-34-43)68-54(66-48)72-22-18-70(19-23-72)52-58-29-44(30-59-52)76-47-11-7-6-10-45(47)55/h3-13,26-31,35-36,43H,14-25,32-34H2,1-2H3,(H,60,61,63,67)(H,64,65,66,68)
InChIKeyJMJZEBQATKMZTC-UHFFFAOYSA-N
MW1040.25 g/mol
LogP6.72
Rot. Bonds16

About N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 123430777) has the molecular formula C54H58FN19OS and a molecular weight of 1040.25 g/mol. Its IUPAC name is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID123430777
Molecular FormulaC54H58FN19OS
Molecular Weight1040.25 g/mol
Exact Mass1039.48
IUPAC NameN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1c(Nc2nc(CC(C)N3CCc4ccc(Nc5ncnc(N6CCN(c7ncc(Cc8ccccc8)cn7)CC6)n5)cc4C3)nc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1C1COC1
InChIInChI=1S/C54H58FN19OS/c1-36(73-15-14-40-12-13-42(26-41(40)32-73)63-49-60-35-61-53(67-49)71-20-16-69(17-21-71)51-56-27-39(28-57-51)25-38-8-4-3-5-9-38)24-48-65-50(64-46-31-62-74(37(46)2)43-33-75-34-43)68-54(66-48)72-22-18-70(19-23-72)52-58-29-44(30-59-52)76-47-11-7-6-10-45(47)55/h3-13,26-31,35-36,43H,14-25,32-34H2,1-2H3,(H,60,61,63,67)(H,64,65,66,68)
InChIKeyJMJZEBQATKMZTC-UHFFFAOYSA-N
XLogP6.72
TPSA196.21 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.25
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[4-[2-Fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
CID 123398079
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine
CID 123695848
N-[4-[4-(5-benzylpyrimidin-2-yl)-2-[[4-[2-[[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]methyl]morpholin-4-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 123858160
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine
CID 126647847
4-N-(3,8-dimethylcinnolin-4-yl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;3,8-dimethyl-N-[2-[(3-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]cinnolin-4-amine;N-[2-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-8-methylcinnolin-4-amine;4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168377498
4-[6-Phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine
CID 143573047
N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 144832606
ethane;N'-ethyl-N-methyl-N-(6-phenylpyridazin-3-yl)-N'-pyrimidin-2-ylethane-1,2-diamine;3-phenyl-4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine;4-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine
CID 145472560
4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 157484791
N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol
CID 159172289
N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 161139137
2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 161446293

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 123430777) is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is Cc1c(Nc2nc(CC(C)N3CCc4ccc(Nc5ncnc(N6CCN(c7ncc(Cc8ccccc8)cn7)CC6)n5)cc4C3)nc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1C1COC1.
What is the InChIKey of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is JMJZEBQATKMZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58FN19OS/c1-36(73-15-14-40-12-13-42(26-41(40)32-73)63-49-60-35-61-53(67-49)71-20-16-69(17-21-71)51-56-27-39(28-57-51)25-38-8-4-3-5-9-38)24-48-65-50(64-46-31-62-74(37(46)2)43-33-75-34-43)68-54(66-48)72-22-18-70(19-23-72)52-58-29-44(30-59-52)76-47-11-7-6-10-45(47)55/h3-13,26-31,35-36,43H,14-25,32-34H2,1-2H3,(H,60,61,63,67)(H,64,65,66,68).
What are the key properties of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 1040.25 g/mol, XLogP of 6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-[1-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]propan-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 123430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).