4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C67H73N9O9S — CID 158765391

About 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 158765391) has the molecular formula C67H73N9O9S and a molecular weight of 1180.44 g/mol. Its IUPAC name is 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
• PubChem CID: 158765391
• Molecular Formula: C67H73N9O9S
• Molecular Weight: 1180.44 g/mol
• Exact Mass: 1179.53
• IUPAC Name: 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
• SMILES: CN(C)c1ccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccn2)cn1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.O=C(O)CCCc1ccc(OCCN(c2cccnc2)c2ccccn2)cc1
• InChI: InChI=1S/C24H28N4O3.C22H23N3O3.C21H22N2O3S/c1-27(2)22-14-11-20(18-26-22)28(23-7-3-4-15-25-23)16-17-31-21-12-9-19(10-13-21)6-5-8-24(29)30;26-22(27)8-3-5-18-9-11-20(12-10-18)28-16-15-25(19-6-4-13-23-17-19)21-7-1-2-14-24-21;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h3-4,7,9-15,18H,5-6,8,16-17H2,1-2H3,(H,29,30);1-2,4,6-7,9-14,17H,3,5,8,15-16H2,(H,26,27);1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
• InChIKey: IPEQSYLRNNTVGZ-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 217.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.44
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The IUPAC name of 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 158765391) is 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is CN(C)c1ccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccn2)cn1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.O=C(O)CCCc1ccc(OCCN(c2cccnc2)c2ccccn2)cc1.

What is the InChIKey of 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The InChIKey is IPEQSYLRNNTVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.C22H23N3O3.C21H22N2O3S/c1-27(2)22-14-11-20(18-26-22)28(23-7-3-4-15-25-23)16-17-31-21-12-9-19(10-13-21)6-5-8-24(29)30;26-22(27)8-3-5-18-9-11-20(12-10-18)28-16-15-25(19-6-4-13-23-17-19)21-7-1-2-14-24-21;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h3-4,7,9-15,18H,5-6,8,16-17H2,1-2H3,(H,29,30);1-2,4,6-7,9-14,17H,3,5,8,15-16H2,(H,26,27);1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25).

What are the key properties of 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 1180.44 g/mol, XLogP of 13.04, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[6-(dimethylamino)-3-pyridinyl]-pyridin-2-ylamino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 158765391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).