[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C24H22F3N7O4 — CID 155757330

About [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757330) has the molecular formula C24H22F3N7O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757330
• Molecular Formula: C24H22F3N7O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.17
• IUPAC Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2C2=CCOCC2)c1
• InChI: InChI=1S/C24H22F3N7O4/c1-14(38-22(36)24(25,26)27)21(35)31-17-5-3-4-16(10-17)30-20-19(15-6-8-37-9-7-15)12-28-23(33-20)32-18-11-29-34(2)13-18/h3-6,10-13H,1,7-9H2,2H3,(H,31,35)(H2,28,30,32,33)
• InChIKey: RKRZZGMQKRHBIY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757330) is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2C2=CCOCC2)c1.

What is the InChIKey of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is RKRZZGMQKRHBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O4/c1-14(38-22(36)24(25,26)27)21(35)31-17-5-3-4-16(10-17)30-20-19(15-6-8-37-9-7-15)12-28-23(33-20)32-18-11-29-34(2)13-18/h3-6,10-13H,1,7-9H2,2H3,(H,31,35)(H2,28,30,32,33).

What are the key properties of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 529.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).