3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one

C23H27FN6O3 — CID 69093727

IUPAC3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCCOc1ccc(-c2nc(Nc3cnn(CCC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O3/c1-3-33-20-5-4-17(12-19(20)24)22-16(2)13-25-23(28-22)27-18-14-26-30(15-18)7-6-21(31)29-8-10-32-11-9-29/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,27,28)
InChIKeySVMXOGYBCQRICR-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.18
Rot. Bonds8

About 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one

3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 69093727) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID69093727
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCCOc1ccc(-c2nc(Nc3cnn(CCC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O3/c1-3-33-20-5-4-17(12-19(20)24)22-16(2)13-25-23(28-22)27-18-14-26-30(15-18)7-6-21(31)29-8-10-32-11-9-29/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,27,28)
InChIKeySVMXOGYBCQRICR-UHFFFAOYSA-N
XLogP3.18
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one (CID 69093727) is 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one is CCOc1ccc(-c2nc(Nc3cnn(CCC(=O)N4CCOCC4)c3)ncc2C)cc1F.
What is the InChIKey of 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is SVMXOGYBCQRICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-3-33-20-5-4-17(12-19(20)24)22-16(2)13-25-23(28-22)27-18-14-26-30(15-18)7-6-21(31)29-8-10-32-11-9-29/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,27,28).
What are the key properties of 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one?
3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 454.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 69093727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).