2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C22H25FN6O2 — CID 69093137

IUPAC2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCC4)c3)ncc2C)cc1F
InChIInChI=1S/C22H25FN6O2/c1-3-31-19-7-6-16(10-18(19)23)21-15(2)11-24-22(27-21)26-17-12-25-29(13-17)14-20(30)28-8-4-5-9-28/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,24,26,27)
InChIKeyBUWLYYLFSRYHIQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.55
Rot. Bonds7

About 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 69093137) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID69093137
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCC4)c3)ncc2C)cc1F
InChIInChI=1S/C22H25FN6O2/c1-3-31-19-7-6-16(10-18(19)23)21-15(2)11-24-22(27-21)26-17-12-25-29(13-17)14-20(30)28-8-4-5-9-28/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,24,26,27)
InChIKeyBUWLYYLFSRYHIQ-UHFFFAOYSA-N
XLogP3.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 69093137) is 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is CCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCC4)c3)ncc2C)cc1F.
What is the InChIKey of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BUWLYYLFSRYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-3-31-19-7-6-16(10-18(19)23)21-15(2)11-24-22(27-21)26-17-12-25-29(13-17)14-20(30)28-8-4-5-9-28/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,24,26,27).
What are the key properties of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 424.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 69093137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).