2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid

C32H35N5O5 — CID 156540781

IUPAC2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3cccc(Oc4cccc(C(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H35N5O5/c1-4-40-25-13-5-6-14-26(25)41-24-12-9-17-37(21-24)29-20-33-19-28(35-29)34-27-15-8-16-30(36-27)42-23-11-7-10-22(18-23)32(2,3)31(38)39/h5-8,10-11,13-16,18-20,24H,4,9,12,17,21H2,1-3H3,(H,38,39)(H,34,35,36)/t24-/m1/s1
InChIKeyNPECOBWPBOSNIW-XMMPIXPASA-N
MW569.66 g/mol
LogP6.22
Rot. Bonds11

About 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid

2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 156540781) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID156540781
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3cccc(Oc4cccc(C(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C32H35N5O5/c1-4-40-25-13-5-6-14-26(25)41-24-12-9-17-37(21-24)29-20-33-19-28(35-29)34-27-15-8-16-30(36-27)42-23-11-7-10-22(18-23)32(2,3)31(38)39/h5-8,10-11,13-16,18-20,24H,4,9,12,17,21H2,1-3H3,(H,38,39)(H,34,35,36)/t24-/m1/s1
InChIKeyNPECOBWPBOSNIW-XMMPIXPASA-N
XLogP6.22
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid
CID 156540986
2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid
CID 156540890
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-methyl-2-phenylpropanamide
CID 156541554
2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid
CID 156540848
1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 156540886
3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
CID 156540992
N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine
CID 156540969
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 170442147
3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
CID 156541500
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid (CID 156540781) is 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3cccc(Oc4cccc(C(C)(C)C(=O)O)c4)n3)n2)C1.
What is the InChIKey of 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is NPECOBWPBOSNIW-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35N5O5/c1-4-40-25-13-5-6-14-26(25)41-24-12-9-17-37(21-24)29-20-33-19-28(35-29)34-27-15-8-16-30(36-27)42-23-11-7-10-22(18-23)32(2,3)31(38)39/h5-8,10-11,13-16,18-20,24H,4,9,12,17,21H2,1-3H3,(H,38,39)(H,34,35,36)/t24-/m1/s1.
What are the key properties of 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid?
2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid has a molecular weight of 569.66 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 156540781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).