3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid

C24H20N6O4 — CID 123706835

IUPAC3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C24H20N6O4/c1-2-20(31)29-18-7-4-8-19(10-18)34-23-21(22(25)26-14-27-23)17-11-28-30(13-17)12-15-5-3-6-16(9-15)24(32)33/h2-11,13-14H,1,12H2,(H,29,31)(H,32,33)(H2,25,26,27)
InChIKeyVMOAARBSQGAJDK-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.59
Rot. Bonds8

About 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid

3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 123706835) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID123706835
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C24H20N6O4/c1-2-20(31)29-18-7-4-8-19(10-18)34-23-21(22(25)26-14-27-23)17-11-28-30(13-17)12-15-5-3-6-16(9-15)24(32)33/h2-11,13-14H,1,12H2,(H,29,31)(H,32,33)(H2,25,26,27)
InChIKeyVMOAARBSQGAJDK-UHFFFAOYSA-N
XLogP3.59
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852
N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225891
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]amino]pyrimidin-5-yl]phenoxy]benzonitrile;methyl 3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
CID 144646408
N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410469
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
CID 155568028
N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156767035
N-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]prop-2-enamide
CID 170699202
N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
CID 89266824
N-[3-[7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide
CID 141450386
N-[3-[[6-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410479
N-[3-[[7-[1-(2-phenoxyethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641632
N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid (CID 123706835) is 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)O)c3)c2)c1.
What is the InChIKey of 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is VMOAARBSQGAJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-2-20(31)29-18-7-4-8-19(10-18)34-23-21(22(25)26-14-27-23)17-11-28-30(13-17)12-15-5-3-6-16(9-15)24(32)33/h2-11,13-14H,1,12H2,(H,29,31)(H,32,33)(H2,25,26,27).
What are the key properties of 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid?
3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 456.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 123706835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).