1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid

C22H23FN8O3 — CID 134439929

IUPAC1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOCCn1nc(-c2ccc(F)cn2)c(C)c1Nc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1
InChIInChI=1S/C22H23FN8O3/c1-12-20(16-6-5-15(23)10-24-16)29-30(7-8-34-4)21(12)27-17-9-18(26-11-25-17)31-14(3)19(22(32)33)13(2)28-31/h5-6,9-11H,7-8H2,1-4H3,(H,32,33)(H,25,26,27)
InChIKeyBDTYUZIXPGIQQD-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.07
Rot. Bonds8

About 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 134439929) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID134439929
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOCCn1nc(-c2ccc(F)cn2)c(C)c1Nc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1
InChIInChI=1S/C22H23FN8O3/c1-12-20(16-6-5-15(23)10-24-16)29-30(7-8-34-4)21(12)27-17-9-18(26-11-25-17)31-14(3)19(22(32)33)13(2)28-31/h5-6,9-11H,7-8H2,1-4H3,(H,32,33)(H,25,26,27)
InChIKeyBDTYUZIXPGIQQD-UHFFFAOYSA-N
XLogP3.07
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 134439929) is 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid is COCCn1nc(-c2ccc(F)cn2)c(C)c1Nc1cc(-n2nc(C)c(C(=O)O)c2C)ncn1.
What is the InChIKey of 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is BDTYUZIXPGIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-12-20(16-6-5-15(23)10-24-16)29-30(7-8-34-4)21(12)27-17-9-18(26-11-25-17)31-14(3)19(22(32)33)13(2)28-31/h5-6,9-11H,7-8H2,1-4H3,(H,32,33)(H,25,26,27).
What are the key properties of 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 466.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 134439929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).