4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C17H16ClN5O3 — CID 150021648

IUPAC4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCOCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C17H16ClN5O3/c1-26-7-6-23-10-13(8-20-23)21-17-19-9-14(18)15(22-17)11-2-4-12(5-3-11)16(24)25/h2-5,8-10H,6-7H2,1H3,(H,24,25)(H,19,21,22)
InChIKeyDFJLIDOTKOBYGO-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.08
Rot. Bonds7

About 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150021648) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID150021648
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCOCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C17H16ClN5O3/c1-26-7-6-23-10-13(8-20-23)21-17-19-9-14(18)15(22-17)11-2-4-12(5-3-11)16(24)25/h2-5,8-10H,6-7H2,1H3,(H,24,25)(H,19,21,22)
InChIKeyDFJLIDOTKOBYGO-UHFFFAOYSA-N
XLogP3.08
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 150021648) is 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is COCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is DFJLIDOTKOBYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-26-7-6-23-10-13(8-20-23)21-17-19-9-14(18)15(22-17)11-2-4-12(5-3-11)16(24)25/h2-5,8-10H,6-7H2,1H3,(H,24,25)(H,19,21,22).
What are the key properties of 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 373.80 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).