3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid

C39H40N8O7 — CID 67773955

IUPAC3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C(Nc2cc(-c3cccc(OC)c3)nc(OC)n2)C(=O)O)N(CCc2cnc[nH]2)c2cc(-c3cccc(OC)c3)nc(OC)n2)cc1
InChIInChI=1S/C39H40N8O7/c1-50-28-14-12-24(13-15-28)36(35(37(48)49)44-33-20-31(42-38(45-33)53-4)25-8-6-10-29(18-25)51-2)47(17-16-27-22-40-23-41-27)34-21-32(43-39(46-34)54-5)26-9-7-11-30(19-26)52-3/h6-15,18-23,35-36H,16-17H2,1-5H3,(H,40,41)(H,48,49)(H,42,44,45)
InChIKeyBYVHJVDRANCHOI-UHFFFAOYSA-N
MW732.80 g/mol
LogP5.72
Rot. Bonds17

About 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid

3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 67773955) has the molecular formula C39H40N8O7 and a molecular weight of 732.80 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID67773955
Molecular FormulaC39H40N8O7
Molecular Weight732.80 g/mol
Exact Mass732.30
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C(Nc2cc(-c3cccc(OC)c3)nc(OC)n2)C(=O)O)N(CCc2cnc[nH]2)c2cc(-c3cccc(OC)c3)nc(OC)n2)cc1
InChIInChI=1S/C39H40N8O7/c1-50-28-14-12-24(13-15-28)36(35(37(48)49)44-33-20-31(42-38(45-33)53-4)25-8-6-10-29(18-25)51-2)47(17-16-27-22-40-23-41-27)34-21-32(43-39(46-34)54-5)26-9-7-11-30(19-26)52-3/h6-15,18-23,35-36H,16-17H2,1-5H3,(H,40,41)(H,48,49)(H,42,44,45)
InChIKeyBYVHJVDRANCHOI-UHFFFAOYSA-N
XLogP5.72
TPSA178.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 67773955) is 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(C(Nc2cc(-c3cccc(OC)c3)nc(OC)n2)C(=O)O)N(CCc2cnc[nH]2)c2cc(-c3cccc(OC)c3)nc(OC)n2)cc1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is BYVHJVDRANCHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N8O7/c1-50-28-14-12-24(13-15-28)36(35(37(48)49)44-33-20-31(42-38(45-33)53-4)25-8-6-10-29(18-25)51-2)47(17-16-27-22-40-23-41-27)34-21-32(43-39(46-34)54-5)26-9-7-11-30(19-26)52-3/h6-15,18-23,35-36H,16-17H2,1-5H3,(H,40,41)(H,48,49)(H,42,44,45).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 732.80 g/mol, XLogP of 5.72, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-2-[[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 67773955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).