[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C22H27F3N8O4 — CID 155757292

IUPAC[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)C1
InChIInChI=1S/C22H27F3N8O4/c1-14(37-20(35)22(23,24)25)19(34)33-5-3-4-15(13-33)28-18-17(32-6-8-36-9-7-32)11-26-21(30-18)29-16-10-27-31(2)12-16/h10-12,15H,1,3-9,13H2,2H3,(H2,26,28,29,30)/t15-/m0/s1
InChIKeyXIUNRIOVPSKSHJ-HNNXBMFYSA-N
MW524.50 g/mol
LogP1.81
Rot. Bonds7

About [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757292) has the molecular formula C22H27F3N8O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID155757292
Molecular FormulaC22H27F3N8O4
Molecular Weight524.50 g/mol
Exact Mass524.21
IUPAC Name[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)C1
InChIInChI=1S/C22H27F3N8O4/c1-14(37-20(35)22(23,24)25)19(34)33-5-3-4-15(13-33)28-18-17(32-6-8-36-9-7-32)11-26-21(30-18)29-16-10-27-31(2)12-16/h10-12,15H,1,3-9,13H2,2H3,(H2,26,28,29,30)/t15-/m0/s1
InChIKeyXIUNRIOVPSKSHJ-HNNXBMFYSA-N
XLogP1.81
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757292) is [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)C1.
What is the InChIKey of [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XIUNRIOVPSKSHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27F3N8O4/c1-14(37-20(35)22(23,24)25)19(34)33-5-3-4-15(13-33)28-18-17(32-6-8-36-9-7-32)11-26-21(30-18)29-16-10-27-31(2)12-16/h10-12,15H,1,3-9,13H2,2H3,(H2,26,28,29,30)/t15-/m0/s1.
What are the key properties of [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 524.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).