4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine

C54H60N18 — CID 126647834

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
SMILESCNC(C)c1cccc(Nc2nc(C(c3cccc(Nc4ncnc(N5CCN(c6ncc(Cc7ccccc7)cn6)CC5)n4)c3)N(C)C)nc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1
InChIInChI=1S/C54H60N18/c1-38(55-2)43-17-11-19-45(31-43)63-50-64-48(65-54(67-50)72-27-23-70(24-28-72)52-58-35-42(36-59-52)30-40-15-9-6-10-16-40)47(68(3)4)44-18-12-20-46(32-44)62-49-60-37-61-53(66-49)71-25-21-69(22-26-71)51-56-33-41(34-57-51)29-39-13-7-5-8-14-39/h5-20,31-38,47,55H,21-30H2,1-4H3,(H,60,61,62,66)(H,63,64,65,67)
InChIKeyRYKGMFMPONTKOD-UHFFFAOYSA-N
MW961.20 g/mol
LogP6.89
Rot. Bonds17

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 126647834) has the molecular formula C54H60N18 and a molecular weight of 961.20 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID126647834
Molecular FormulaC54H60N18
Molecular Weight961.20 g/mol
Exact Mass960.52
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
SMILESCNC(C)c1cccc(Nc2nc(C(c3cccc(Nc4ncnc(N5CCN(c6ncc(Cc7ccccc7)cn6)CC5)n4)c3)N(C)C)nc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1
InChIInChI=1S/C54H60N18/c1-38(55-2)43-17-11-19-45(31-43)63-50-64-48(65-54(67-50)72-27-23-70(24-28-72)52-58-35-42(36-59-52)30-40-15-9-6-10-16-40)47(68(3)4)44-18-12-20-46(32-44)62-49-60-37-61-53(66-49)71-25-21-69(22-26-71)51-56-33-41(34-57-51)29-39-13-7-5-8-14-39/h5-20,31-38,47,55H,21-30H2,1-4H3,(H,60,61,62,66)(H,63,64,65,67)
InChIKeyRYKGMFMPONTKOD-UHFFFAOYSA-N
XLogP6.89
TPSA181.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine (CID 126647834) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine is CNC(C)c1cccc(Nc2nc(C(c3cccc(Nc4ncnc(N5CCN(c6ncc(Cc7ccccc7)cn6)CC5)n4)c3)N(C)C)nc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is RYKGMFMPONTKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N18/c1-38(55-2)43-17-11-19-45(31-43)63-50-64-48(65-54(67-50)72-27-23-70(24-28-72)52-58-35-42(36-59-52)30-40-15-9-6-10-16-40)47(68(3)4)44-18-12-20-46(32-44)62-49-60-37-61-53(66-49)71-25-21-69(22-26-71)51-56-33-41(34-57-51)29-39-13-7-5-8-14-39/h5-20,31-38,47,55H,21-30H2,1-4H3,(H,60,61,62,66)(H,63,64,65,67).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 961.20 g/mol, XLogP of 6.89, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 126647834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).