2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol

C38H41N3O2 — CID 137149559

IUPAC2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol
SMILESCOC(C)CC(C)(C)c1cc(-c2cc(-c3cccc(-c4ncccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H41N3O2/c1-25(43-7)24-38(5,6)31-20-28(19-30(23-31)37(2,3)4)29-21-33(41-34(22-29)32-14-8-9-15-35(32)42)26-12-10-13-27(18-26)36-39-16-11-17-40-36/h8-23,25,42H,24H2,1-7H3
InChIKeyGILCJNBMAAWGLJ-UHFFFAOYSA-N
MW571.77 g/mol
LogP9.25
Rot. Bonds8

About 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol

2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol (PubChem CID 137149559) has the molecular formula C38H41N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol
PubChem CID137149559
Molecular FormulaC38H41N3O2
Molecular Weight571.77 g/mol
Exact Mass571.32
IUPAC Name2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol
SMILESCOC(C)CC(C)(C)c1cc(-c2cc(-c3cccc(-c4ncccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H41N3O2/c1-25(43-7)24-38(5,6)31-20-28(19-30(23-31)37(2,3)4)29-21-33(41-34(22-29)32-14-8-9-15-35(32)42)26-12-10-13-27(18-26)36-39-16-11-17-40-36/h8-23,25,42H,24H2,1-7H3
InChIKeyGILCJNBMAAWGLJ-UHFFFAOYSA-N
XLogP9.25
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol (CID 137149559) is 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol is COC(C)CC(C)(C)c1cc(-c2cc(-c3cccc(-c4ncccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol?
The InChIKey is GILCJNBMAAWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O2/c1-25(43-7)24-38(5,6)31-20-28(19-30(23-31)37(2,3)4)29-21-33(41-34(22-29)32-14-8-9-15-35(32)42)26-12-10-13-27(18-26)36-39-16-11-17-40-36/h8-23,25,42H,24H2,1-7H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol?
2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol has a molecular weight of 571.77 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 137149559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).