(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C23H24FN7O2 — CID 175580889

IUPAC(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cnn(C)c1
InChIInChI=1S/C23H24FN7O2/c1-14-10-30(23(32)33)15(2)9-29(14)21-20-18(17-6-4-5-7-19(17)24)12-31(22(20)26-13-25-21)16-8-27-28(3)11-16/h4-8,11-15H,9-10H2,1-3H3,(H,32,33)/t14?,15-/m0/s1
InChIKeyAPFYWYWWRNPFTO-LOACHALJSA-N
MW449.49 g/mol
LogP3.54
Rot. Bonds3

About (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 175580889) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID175580889
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cnn(C)c1
InChIInChI=1S/C23H24FN7O2/c1-14-10-30(23(32)33)15(2)9-29(14)21-20-18(17-6-4-5-7-19(17)24)12-31(22(20)26-13-25-21)16-8-27-28(3)11-16/h4-8,11-15H,9-10H2,1-3H3,(H,32,33)/t14?,15-/m0/s1
InChIKeyAPFYWYWWRNPFTO-LOACHALJSA-N
XLogP3.54
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125526
tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580480
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580669
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3511177
tert-butyl (2S)-4-[5-(2,2-difluoroethenyl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580591
(2R,5R)-2,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 174238710
tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125780

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 175580889) is (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)[C@@H](C)CN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cnn(C)c1.
What is the InChIKey of (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is APFYWYWWRNPFTO-LOACHALJSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-10-30(23(32)33)15(2)9-29(14)21-20-18(17-6-4-5-7-19(17)24)12-31(22(20)26-13-25-21)16-8-27-28(3)11-16/h4-8,11-15H,9-10H2,1-3H3,(H,32,33)/t14?,15-/m0/s1.
What are the key properties of (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175580889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).