1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol

C52H54N16O4 — CID 126648180

IUPAC1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1cc(Nc2ncnc(N3CCN(c4ncc(Cc5cccc(OCC(O)c6ccc(Nc7ncnc(N8CCN(c9ncc(Cc%10ccccc%10)cn9)CC8)n7)cc6)c5)cn4)CC3)n2)cc(OC)c1
InChIInChI=1S/C52H54N16O4/c1-70-44-26-42(27-45(28-44)71-2)62-48-58-35-60-52(64-48)68-21-17-66(18-22-68)50-55-31-39(32-56-50)24-37-9-6-10-43(25-37)72-33-46(69)40-11-13-41(14-12-40)61-47-57-34-59-51(63-47)67-19-15-65(16-20-67)49-53-29-38(30-54-49)23-36-7-4-3-5-8-36/h3-14,25-32,34-35,46,69H,15-24,33H2,1-2H3,(H,57,59,61,63)(H,58,60,62,64)
InChIKeyDZOAWVVTDPVSIL-UHFFFAOYSA-N
MW967.11 g/mol
LogP6.09
Rot. Bonds18

About 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol

1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol (PubChem CID 126648180) has the molecular formula C52H54N16O4 and a molecular weight of 967.11 g/mol. Its IUPAC name is 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol
PubChem CID126648180
Molecular FormulaC52H54N16O4
Molecular Weight967.11 g/mol
Exact Mass966.45
IUPAC Name1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1cc(Nc2ncnc(N3CCN(c4ncc(Cc5cccc(OCC(O)c6ccc(Nc7ncnc(N8CCN(c9ncc(Cc%10ccccc%10)cn9)CC8)n7)cc6)c5)cn4)CC3)n2)cc(OC)c1
InChIInChI=1S/C52H54N16O4/c1-70-44-26-42(27-45(28-44)71-2)62-48-58-35-60-52(64-48)68-21-17-66(18-22-68)50-55-31-39(32-56-50)24-37-9-6-10-43(25-37)72-33-46(69)40-11-13-41(14-12-40)61-47-57-34-59-51(63-47)67-19-15-65(16-20-67)49-53-29-38(30-54-49)23-36-7-4-3-5-8-36/h3-14,25-32,34-35,46,69H,15-24,33H2,1-2H3,(H,57,59,61,63)(H,58,60,62,64)
InChIKeyDZOAWVVTDPVSIL-UHFFFAOYSA-N
XLogP6.09
TPSA213.84 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol?
The IUPAC name of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol (CID 126648180) is 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol is COc1cc(Nc2ncnc(N3CCN(c4ncc(Cc5cccc(OCC(O)c6ccc(Nc7ncnc(N8CCN(c9ncc(Cc%10ccccc%10)cn9)CC8)n7)cc6)c5)cn4)CC3)n2)cc(OC)c1.
What is the InChIKey of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol?
The InChIKey is DZOAWVVTDPVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N16O4/c1-70-44-26-42(27-45(28-44)71-2)62-48-58-35-60-52(64-48)68-21-17-66(18-22-68)50-55-31-39(32-56-50)24-37-9-6-10-43(25-37)72-33-46(69)40-11-13-41(14-12-40)61-47-57-34-59-51(63-47)67-19-15-65(16-20-67)49-53-29-38(30-54-49)23-36-7-4-3-5-8-36/h3-14,25-32,34-35,46,69H,15-24,33H2,1-2H3,(H,57,59,61,63)(H,58,60,62,64).
What are the key properties of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol?
1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol has a molecular weight of 967.11 g/mol, XLogP of 6.09, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2-[3-[[2-[4-[4-(3,5-dimethoxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 126648180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).