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

C27H23N5O3 — CID 57089536

IUPAC3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23N5O3/c1-27(16-25(33)34,21-6-4-5-20(15-21)17-28)23-12-14-30-26(32-23)35-22-10-8-19(9-11-22)18-31-24-7-2-3-13-29-24/h2-15H,16,18H2,1H3,(H,29,31)(H,33,34)
InChIKeyCGNDHDUCKGOMSB-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.93
Rot. Bonds9

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

3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid (PubChem CID 57089536) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
PubChem CID57089536
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23N5O3/c1-27(16-25(33)34,21-6-4-5-20(15-21)17-28)23-12-14-30-26(32-23)35-22-10-8-19(9-11-22)18-31-24-7-2-3-13-29-24/h2-15H,16,18H2,1H3,(H,29,31)(H,33,34)
InChIKeyCGNDHDUCKGOMSB-UHFFFAOYSA-N
XLogP4.93
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The IUPAC name of 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid (CID 57089536) is 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The canonical SMILES for 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid is CC(CC(=O)O)(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
The InChIKey is CGNDHDUCKGOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-27(16-25(33)34,21-6-4-5-20(15-21)17-28)23-12-14-30-26(32-23)35-22-10-8-19(9-11-22)18-31-24-7-2-3-13-29-24/h2-15H,16,18H2,1H3,(H,29,31)(H,33,34).
What are the key properties of 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid?
3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 57089536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).