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

C23H27FN6O2 — CID 69093128

IUPAC2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O2/c1-3-32-20-8-7-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-9-5-4-6-10-29/h7-8,11-14H,3-6,9-10,15H2,1-2H3,(H,25,27,28)
InChIKeyGVHIWCYNGITMHV-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.94
Rot. Bonds7

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

2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 69093128) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID69093128
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O2/c1-3-32-20-8-7-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-9-5-4-6-10-29/h7-8,11-14H,3-6,9-10,15H2,1-2H3,(H,25,27,28)
InChIKeyGVHIWCYNGITMHV-UHFFFAOYSA-N
XLogP3.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.94
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-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 69093128) is 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone is CCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCCC4)c3)ncc2C)cc1F.
What is the InChIKey of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is GVHIWCYNGITMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-3-32-20-8-7-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-9-5-4-6-10-29/h7-8,11-14H,3-6,9-10,15H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 438.51 g/mol, XLogP of 3.94, 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-piperidin-1-ylethanone is sourced from PubChem (CID 69093128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).