3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid

C28H26N4O5 — CID 70159890

IUPAC3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
SMILESCOC(=O)c1cccc(C(C)(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)c1
InChIInChI=1S/C28H26N4O5/c1-28(17-25(33)34,21-7-5-6-20(16-21)26(35)36-2)23-13-15-30-27(32-23)37-22-11-9-19(10-12-22)18-31-24-8-3-4-14-29-24/h3-16H,17-18H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyVNOTYFAZNXYJCB-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.84
Rot. Bonds10

About 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid

3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid (PubChem CID 70159890) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
PubChem CID70159890
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
SMILESCOC(=O)c1cccc(C(C)(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)c1
InChIInChI=1S/C28H26N4O5/c1-28(17-25(33)34,21-7-5-6-20(16-21)26(35)36-2)23-13-15-30-27(32-23)37-22-11-9-19(10-12-22)18-31-24-8-3-4-14-29-24/h3-16H,17-18H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyVNOTYFAZNXYJCB-UHFFFAOYSA-N
XLogP4.84
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The IUPAC name of 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid (CID 70159890) is 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The canonical SMILES for 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid is COC(=O)c1cccc(C(C)(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)c1.
What is the InChIKey of 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The InChIKey is VNOTYFAZNXYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-28(17-25(33)34,21-7-5-6-20(16-21)26(35)36-2)23-13-15-30-27(32-23)37-22-11-9-19(10-12-22)18-31-24-8-3-4-14-29-24/h3-16H,17-18H2,1-2H3,(H,29,31)(H,33,34).
What are the key properties of 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 70159890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).