4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C24H28FN7O3S — CID 118288732

IUPAC4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CN(C)CC3F)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28FN7O3S/c1-5-35-23-18-10-11-31(36(33,34)17-8-6-15(2)7-9-17)22(18)28-24(29-23)27-20-12-26-32(16(20)3)21-14-30(4)13-19(21)25/h6-12,19,21H,5,13-14H2,1-4H3,(H,27,28,29)
InChIKeyRLFNPJAXERVMQP-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.45
Rot. Bonds7

About 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288732) has the molecular formula C24H28FN7O3S and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288732
Molecular FormulaC24H28FN7O3S
Molecular Weight513.60 g/mol
Exact Mass513.20
IUPAC Name4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CN(C)CC3F)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28FN7O3S/c1-5-35-23-18-10-11-31(36(33,34)17-8-6-15(2)7-9-17)22(18)28-24(29-23)27-20-12-26-32(16(20)3)21-14-30(4)13-19(21)25/h6-12,19,21H,5,13-14H2,1-4H3,(H,27,28,29)
InChIKeyRLFNPJAXERVMQP-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288732) is 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(C3CN(C)CC3F)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RLFNPJAXERVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3S/c1-5-35-23-18-10-11-31(36(33,34)17-8-6-15(2)7-9-17)22(18)28-24(29-23)27-20-12-26-32(16(20)3)21-14-30(4)13-19(21)25/h6-12,19,21H,5,13-14H2,1-4H3,(H,27,28,29).
What are the key properties of 4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 513.60 g/mol, XLogP of 3.45, 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-(4-fluoro-1-methylpyrrolidin-3-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).