3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid

C22H19N5O2 — CID 66685401

IUPAC3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H19N5O2/c23-14-17-12-15(6-7-20(17)27-10-1-2-11-27)19-8-9-24-22(26-19)25-18-5-3-4-16(13-18)21(28)29/h3-9,12-13H,1-2,10-11H2,(H,28,29)(H,24,25,26)
InChIKeyOSQIYZJBWPPIEK-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.06
Rot. Bonds5

About 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid

3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 66685401) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID66685401
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H19N5O2/c23-14-17-12-15(6-7-20(17)27-10-1-2-11-27)19-8-9-24-22(26-19)25-18-5-3-4-16(13-18)21(28)29/h3-9,12-13H,1-2,10-11H2,(H,28,29)(H,24,25,26)
InChIKeyOSQIYZJBWPPIEK-UHFFFAOYSA-N
XLogP4.06
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid (CID 66685401) is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid is N#Cc1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)ccc1N1CCCC1.
What is the InChIKey of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is OSQIYZJBWPPIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c23-14-17-12-15(6-7-20(17)27-10-1-2-11-27)19-8-9-24-22(26-19)25-18-5-3-4-16(13-18)21(28)29/h3-9,12-13H,1-2,10-11H2,(H,28,29)(H,24,25,26).
What are the key properties of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid?
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 385.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 66685401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).