[3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate

C26H20F5N7O4 — CID 163281038

About [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate

[3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate (PubChem CID 163281038) has the molecular formula C26H20F5N7O4 and a molecular weight of 589.48 g/mol. Its IUPAC name is [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 163281038
• Molecular Formula: C26H20F5N7O4
• Molecular Weight: 589.48 g/mol
• Exact Mass: 589.15
• IUPAC Name: [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate
• SMILES: C=CC(=O)Nc1cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC(F)F)cc2)cc(OC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C26H20F5N7O4/c1-3-21(39)34-15-8-16(10-19(9-15)41-23(40)26(29,30)31)35-22-20(14-4-6-18(7-5-14)42-24(27)28)12-32-25(37-22)36-17-11-33-38(2)13-17/h3-13,24H,1H2,2H3,(H,34,39)(H2,32,35,36,37)
• InChIKey: RRWRFOCOBTYUSX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate (CID 163281038) is [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate is C=CC(=O)Nc1cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC(F)F)cc2)cc(OC(=O)C(F)(F)F)c1.

What is the InChIKey of [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is RRWRFOCOBTYUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N7O4/c1-3-21(39)34-15-8-16(10-19(9-15)41-23(40)26(29,30)31)35-22-20(14-4-6-18(7-5-14)42-24(27)28)12-32-25(37-22)36-17-11-33-38(2)13-17/h3-13,24H,1H2,2H3,(H,34,39)(H2,32,35,36,37).

What are the key properties of [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate?

[3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 589.48 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[4-(difluoromethoxy)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-5-(prop-2-enoylamino)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163281038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).