2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C24H28FN5O3 — CID 151845890

IUPAC2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-14-11-26-22(29-20(14)15-6-7-18(21(31)32)19(25)8-15)28-16-12-27-30(13-16)17-9-23(2,3)33-24(4,5)10-17/h6-8,11-13,17H,9-10H2,1-5H3,(H,31,32)(H,26,28,29)
InChIKeySHQILELXVOBMSE-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.14
Rot. Bonds5

About 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 151845890) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID151845890
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-14-11-26-22(29-20(14)15-6-7-18(21(31)32)19(25)8-15)28-16-12-27-30(13-16)17-9-23(2,3)33-24(4,5)10-17/h6-8,11-13,17H,9-10H2,1-5H3,(H,31,32)(H,26,28,29)
InChIKeySHQILELXVOBMSE-UHFFFAOYSA-N
XLogP5.14
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 151845890) is 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is SHQILELXVOBMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-14-11-26-22(29-20(14)15-6-7-18(21(31)32)19(25)8-15)28-16-12-27-30(13-16)17-9-23(2,3)33-24(4,5)10-17/h6-8,11-13,17H,9-10H2,1-5H3,(H,31,32)(H,26,28,29).
What are the key properties of 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 453.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).