1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C22H27F3N6O2 — CID 118873826

IUPAC1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCC1CN(c2nc(Nc3nc(F)c(F)c(C)c3F)cc(C3CCN(C(C)=O)C3)n2)CCO1
InChIInChI=1S/C22H27F3N6O2/c1-4-15-11-31(7-8-33-15)22-26-16(14-5-6-30(10-14)13(3)32)9-17(28-22)27-21-19(24)12(2)18(23)20(25)29-21/h9,14-15H,4-8,10-11H2,1-3H3,(H,26,27,28,29)
InChIKeyJZPXEMWOQPUFSQ-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.29
Rot. Bonds5

About 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 118873826) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID118873826
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCC1CN(c2nc(Nc3nc(F)c(F)c(C)c3F)cc(C3CCN(C(C)=O)C3)n2)CCO1
InChIInChI=1S/C22H27F3N6O2/c1-4-15-11-31(7-8-33-15)22-26-16(14-5-6-30(10-14)13(3)32)9-17(28-22)27-21-19(24)12(2)18(23)20(25)29-21/h9,14-15H,4-8,10-11H2,1-3H3,(H,26,27,28,29)
InChIKeyJZPXEMWOQPUFSQ-UHFFFAOYSA-N
XLogP3.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118873880
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095429
1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095428
1-[3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110269550
formic acid;1-[2-[[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]morpholin-4-yl]ethanone
CID 154908973
6-(2-ethylmorpholin-4-yl)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 143753736
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 155001360
2-(2-ethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43562829
2-methoxy-1-[(3R)-3-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124969001
1-[(3R)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124999663
1-[(3S)-3-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124944395

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 118873826) is 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CCC1CN(c2nc(Nc3nc(F)c(F)c(C)c3F)cc(C3CCN(C(C)=O)C3)n2)CCO1.
What is the InChIKey of 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JZPXEMWOQPUFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-4-15-11-31(7-8-33-15)22-26-16(14-5-6-30(10-14)13(3)32)9-17(28-22)27-21-19(24)12(2)18(23)20(25)29-21/h9,14-15H,4-8,10-11H2,1-3H3,(H,26,27,28,29).
What are the key properties of 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 464.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethylmorpholin-4-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118873826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).