3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

C32H36N6O4 — CID 156540881

IUPAC3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1OC1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H36N6O4/c1-4-41-26-12-5-6-13-27(26)42-24-11-8-16-38(21-24)29-20-33-19-28(36-29)37-31-34-15-14-25(35-31)23-10-7-9-22(17-23)18-32(2,3)30(39)40/h5-7,9-10,12-15,17,19-20,24H,4,8,11,16,18,21H2,1-3H3,(H,39,40)(H,34,35,36,37)
InChIKeyJXYIXMDLCRXHRP-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.78
Rot. Bonds11

About 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540881) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID156540881
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1OC1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H36N6O4/c1-4-41-26-12-5-6-13-27(26)42-24-11-8-16-38(21-24)29-20-33-19-28(36-29)37-31-34-15-14-25(35-31)23-10-7-9-22(17-23)18-32(2,3)30(39)40/h5-7,9-10,12-15,17,19-20,24H,4,8,11,16,18,21H2,1-3H3,(H,39,40)(H,34,35,36,37)
InChIKeyJXYIXMDLCRXHRP-UHFFFAOYSA-N
XLogP5.78
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (CID 156540881) is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1.
What is the InChIKey of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JXYIXMDLCRXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-4-41-26-12-5-6-13-27(26)42-24-11-8-16-38(21-24)29-20-33-19-28(36-29)37-31-34-15-14-25(35-31)23-10-7-9-22(17-23)18-32(2,3)30(39)40/h5-7,9-10,12-15,17,19-20,24H,4,8,11,16,18,21H2,1-3H3,(H,39,40)(H,34,35,36,37).
What are the key properties of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 568.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).