3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol

C57H50F3N9O5 — CID 89387918

IUPAC3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol
SMILESCOc1ccc(-c2cc(NCC(O)(c3ccccc3)C(Nc3cc(-c4cccc(OC(F)(F)F)c4)ncn3)(C(O)c3ccccc3)C(O)(CNc3cc(-c4cccc(C)c4)ncn3)c3ccccc3)ncn2)cc1
InChIInChI=1S/C57H50F3N9O5/c1-38-14-12-17-41(28-38)48-31-51(67-36-64-48)62-34-55(72,44-21-10-5-11-22-44)56(53(70)40-15-6-3-7-16-40,69-52-32-49(65-37-68-52)42-18-13-23-46(29-42)74-57(58,59)60)54(71,43-19-8-4-9-20-43)33-61-50-30-47(63-35-66-50)39-24-26-45(73-2)27-25-39/h3-32,35-37,53,70-72H,33-34H2,1-2H3,(H,61,63,66)(H,62,64,67)(H,65,68,69)
InChIKeyOEJPQZOJWGQGEU-UHFFFAOYSA-N
MW998.08 g/mol
LogP10.16
Rot. Bonds19

About 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol

3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol (PubChem CID 89387918) has the molecular formula C57H50F3N9O5 and a molecular weight of 998.08 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol
PubChem CID89387918
Molecular FormulaC57H50F3N9O5
Molecular Weight998.08 g/mol
Exact Mass997.39
IUPAC Name3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol
SMILESCOc1ccc(-c2cc(NCC(O)(c3ccccc3)C(Nc3cc(-c4cccc(OC(F)(F)F)c4)ncn3)(C(O)c3ccccc3)C(O)(CNc3cc(-c4cccc(C)c4)ncn3)c3ccccc3)ncn2)cc1
InChIInChI=1S/C57H50F3N9O5/c1-38-14-12-17-41(28-38)48-31-51(67-36-64-48)62-34-55(72,44-21-10-5-11-22-44)56(53(70)40-15-6-3-7-16-40,69-52-32-49(65-37-68-52)42-18-13-23-46(29-42)74-57(58,59)60)54(71,43-19-8-4-9-20-43)33-61-50-30-47(63-35-66-50)39-24-26-45(73-2)27-25-39/h3-32,35-37,53,70-72H,33-34H2,1-2H3,(H,61,63,66)(H,62,64,67)(H,65,68,69)
InChIKeyOEJPQZOJWGQGEU-UHFFFAOYSA-N
XLogP10.16
TPSA192.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.08
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol (CID 89387918) is 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol is COc1ccc(-c2cc(NCC(O)(c3ccccc3)C(Nc3cc(-c4cccc(OC(F)(F)F)c4)ncn3)(C(O)c3ccccc3)C(O)(CNc3cc(-c4cccc(C)c4)ncn3)c3ccccc3)ncn2)cc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol?
The InChIKey is OEJPQZOJWGQGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50F3N9O5/c1-38-14-12-17-41(28-38)48-31-51(67-36-64-48)62-34-55(72,44-21-10-5-11-22-44)56(53(70)40-15-6-3-7-16-40,69-52-32-49(65-37-68-52)42-18-13-23-46(29-42)74-57(58,59)60)54(71,43-19-8-4-9-20-43)33-61-50-30-47(63-35-66-50)39-24-26-45(73-2)27-25-39/h3-32,35-37,53,70-72H,33-34H2,1-2H3,(H,61,63,66)(H,62,64,67)(H,65,68,69).
What are the key properties of 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol?
3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol has a molecular weight of 998.08 g/mol, XLogP of 10.16, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-5-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-2,4-diphenyl-3-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]pentane-2,4-diol is sourced from PubChem (CID 89387918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).