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

C31H35N7O4 — CID 156540773

IUPAC3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1O[C@@H]1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C31H35N7O4/c1-4-41-25-11-6-13-33-28(25)42-23-10-7-15-38(20-23)27-19-32-18-26(36-27)37-30-34-14-12-24(35-30)22-9-5-8-21(16-22)17-31(2,3)29(39)40/h5-6,8-9,11-14,16,18-19,23H,4,7,10,15,17,20H2,1-3H3,(H,39,40)(H,34,35,36,37)/t23-/m1/s1
InChIKeyYRMYFTUTKKYUGW-HSZRJFAPSA-N
MW569.67 g/mol
LogP5.17
Rot. Bonds11

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

3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540773) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID156540773
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1O[C@@H]1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C31H35N7O4/c1-4-41-25-11-6-13-33-28(25)42-23-10-7-15-38(20-23)27-19-32-18-26(36-27)37-30-34-14-12-24(35-30)22-9-5-8-21(16-22)17-31(2,3)29(39)40/h5-6,8-9,11-14,16,18-19,23H,4,7,10,15,17,20H2,1-3H3,(H,39,40)(H,34,35,36,37)/t23-/m1/s1
InChIKeyYRMYFTUTKKYUGW-HSZRJFAPSA-N
XLogP5.17
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (CID 156540773) is 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]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-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1O[C@@H]1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1.
What is the InChIKey of 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YRMYFTUTKKYUGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-4-41-25-11-6-13-33-28(25)42-23-10-7-15-38(20-23)27-19-32-18-26(36-27)37-30-34-14-12-24(35-30)22-9-5-8-21(16-22)17-31(2,3)29(39)40/h5-6,8-9,11-14,16,18-19,23H,4,7,10,15,17,20H2,1-3H3,(H,39,40)(H,34,35,36,37)/t23-/m1/s1.
What are the key properties of 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 569.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).