3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

C32H36N6O4 — CID 156540811

IUPAC3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H36N6O4/c1-4-41-26-13-7-16-33-29(26)42-24-11-8-18-38(21-24)28-15-17-34-31(37-28)36-27-14-6-12-25(35-27)23-10-5-9-22(19-23)20-32(2,3)30(39)40/h5-7,9-10,12-17,19,24H,4,8,11,18,20-21H2,1-3H3,(H,39,40)(H,34,35,36,37)/t24-/m1/s1
InChIKeyCYUOWEOVFDVOKF-XMMPIXPASA-N
MW568.68 g/mol
LogP5.78
Rot. Bonds11

About 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540811) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID156540811
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H36N6O4/c1-4-41-26-13-7-16-33-29(26)42-24-11-8-18-38(21-24)28-15-17-34-31(37-28)36-27-14-6-12-25(35-27)23-10-5-9-22(19-23)20-32(2,3)30(39)40/h5-7,9-10,12-17,19,24H,4,8,11,18,20-21H2,1-3H3,(H,39,40)(H,34,35,36,37)/t24-/m1/s1
InChIKeyCYUOWEOVFDVOKF-XMMPIXPASA-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-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 156540811) is 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1.
What is the InChIKey of 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is CYUOWEOVFDVOKF-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36N6O4/c1-4-41-26-13-7-16-33-29(26)42-24-11-8-18-38(21-24)28-15-17-34-31(37-28)36-27-14-6-12-25(35-27)23-10-5-9-22(19-23)20-32(2,3)30(39)40/h5-7,9-10,12-17,19,24H,4,8,11,18,20-21H2,1-3H3,(H,39,40)(H,34,35,36,37)/t24-/m1/s1.
What are the key properties of 3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]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-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).