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

C27H23N5O3 — CID 70159970

IUPAC3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23N5O3/c1-18(26(33)34)25(21-6-4-5-20(15-21)16-28)23-12-14-30-27(32-23)35-22-10-8-19(9-11-22)17-31-24-7-2-3-13-29-24/h2-15,18,25H,17H2,1H3,(H,29,31)(H,33,34)
InChIKeyQUSUAXXTMQXDNI-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.00
Rot. Bonds9

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

3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid (PubChem CID 70159970) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid
PubChem CID70159970
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23N5O3/c1-18(26(33)34)25(21-6-4-5-20(15-21)16-28)23-12-14-30-27(32-23)35-22-10-8-19(9-11-22)17-31-24-7-2-3-13-29-24/h2-15,18,25H,17H2,1H3,(H,29,31)(H,33,34)
InChIKeyQUSUAXXTMQXDNI-UHFFFAOYSA-N
XLogP5.00
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid (CID 70159970) is 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid is CC(C(=O)O)C(c1cccc(C#N)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid?
The InChIKey is QUSUAXXTMQXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-18(26(33)34)25(21-6-4-5-20(15-21)16-28)23-12-14-30-27(32-23)35-22-10-8-19(9-11-22)17-31-24-7-2-3-13-29-24/h2-15,18,25H,17H2,1H3,(H,29,31)(H,33,34).
What are the key properties of 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid?
3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid has a molecular weight of 465.51 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 70159970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).