4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C24H28FN7O3S — CID 118288757

IUPAC4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28FN7O3S/c1-4-35-23-19-9-12-32(36(33,34)18-7-5-16(2)6-8-18)22(19)28-24(29-23)27-17-13-26-31(14-17)21-10-11-30(3)15-20(21)25/h5-9,12-14,20-21H,4,10-11,15H2,1-3H3,(H,27,28,29)
InChIKeyVWRGSGKTAPHGBT-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.53
Rot. Bonds7

About 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288757) has the molecular formula C24H28FN7O3S and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288757
Molecular FormulaC24H28FN7O3S
Molecular Weight513.60 g/mol
Exact Mass513.20
IUPAC Name4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28FN7O3S/c1-4-35-23-19-9-12-32(36(33,34)18-7-5-16(2)6-8-18)22(19)28-24(29-23)27-17-13-26-31(14-17)21-10-11-30(3)15-20(21)25/h5-9,12-14,20-21H,4,10-11,15H2,1-3H3,(H,27,28,29)
InChIKeyVWRGSGKTAPHGBT-UHFFFAOYSA-N
XLogP3.53
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288757) is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VWRGSGKTAPHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3S/c1-4-35-23-19-9-12-32(36(33,34)18-7-5-16(2)6-8-18)22(19)28-24(29-23)27-17-13-26-31(14-17)21-10-11-30(3)15-20(21)25/h5-9,12-14,20-21H,4,10-11,15H2,1-3H3,(H,27,28,29).
What are the key properties of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 513.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).