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

C60H63FN20OS — CID 123858160

About 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

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 (PubChem CID 123858160) has the molecular formula C60H63FN20OS and a molecular weight of 1131.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123858160
• Molecular Formula: C60H63FN20OS
• Molecular Weight: 1131.37 g/mol
• Exact Mass: 1130.52
• IUPAC Name: 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
• SMILES: Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC1CN(c2ccc(CC3CN(c4ncc(Cc5ccccc5)cn4)CCN3c3ncnc(Nc4ccc5c(c4)CNCC5)n3)cc2)CCO1
• InChI: InChI=1S/C60H63FN20OS/c1-41-54(73-56-68-39-69-59(74-56)77-21-19-76(20-22-77)57-65-33-53(34-66-57)83-52-15-10-47(61)11-16-52)35-71-81(41)38-51-37-78(25-26-82-51)49-13-7-43(8-14-49)28-50-36-79(58-63-30-44(31-64-58)27-42-5-3-2-4-6-42)23-24-80(50)60-70-40-67-55(75-60)72-48-12-9-45-17-18-62-32-46(45)29-48/h2-16,29-31,33-35,39-40,50-51,62H,17-28,32,36-38H2,1H3,(H,67,70,72,75)(H,68,69,73,74)
• InChIKey: VUDCMBGNHCBLEG-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 208.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.37
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC1CN(c2ccc(CC3CN(c4ncc(Cc5ccccc5)cn4)CCN3c3ncnc(Nc4ccc5c(c4)CNCC5)n3)cc2)CCO1.

What is the InChIKey of 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?

The InChIKey is VUDCMBGNHCBLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63FN20OS/c1-41-54(73-56-68-39-69-59(74-56)77-21-19-76(20-22-77)57-65-33-53(34-66-57)83-52-15-10-47(61)11-16-52)35-71-81(41)38-51-37-78(25-26-82-51)49-13-7-43(8-14-49)28-50-36-79(58-63-30-44(31-64-58)27-42-5-3-2-4-6-42)23-24-80(50)60-70-40-67-55(75-60)72-48-12-9-45-17-18-62-32-46(45)29-48/h2-16,29-31,33-35,39-40,50-51,62H,17-28,32,36-38H2,1H3,(H,67,70,72,75)(H,68,69,73,74).

What are the key properties of 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?

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 has a molecular weight of 1131.37 g/mol, XLogP of 7.33, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123858160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).