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

C24H31F3N8O5 — CID 155757258

About [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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 155757258) has the molecular formula C24H31F3N8O5 and a molecular weight of 568.56 g/mol. Its IUPAC name is [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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: 155757258
• Molecular Formula: C24H31F3N8O5
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.24
• IUPAC Name: [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(CCOC)c3)ncc2N2CCOCC2)C1
• InChI: InChI=1S/C24H31F3N8O5/c1-16(40-22(37)24(25,26)27)21(36)34-5-3-4-17(14-34)30-20-19(33-6-10-39-11-7-33)13-28-23(32-20)31-18-12-29-35(15-18)8-9-38-2/h12-13,15,17H,1,3-11,14H2,2H3,(H2,28,30,31,32)/t17-/m0/s1
• InChIKey: MBXQXIDUBZWLRB-KRWDZBQOSA-N
• XLogP: 1.92
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757258) is [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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(CCOC)c3)ncc2N2CCOCC2)C1.

What is the InChIKey of [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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 MBXQXIDUBZWLRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31F3N8O5/c1-16(40-22(37)24(25,26)27)21(36)34-5-3-4-17(14-34)30-20-19(33-6-10-39-11-7-33)13-28-23(32-20)31-18-12-29-35(15-18)8-9-38-2/h12-13,15,17H,1,3-11,14H2,2H3,(H2,28,30,31,32)/t17-/m0/s1.

What are the key properties of [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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 568.56 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-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 155757258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).