ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate

C26H24ClFN6O2 — CID 59354114

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59354114) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
• PubChem CID: 59354114
• Molecular Formula: C26H24ClFN6O2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.16
• IUPAC Name: ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1
• InChI: InChI=1S/C26H24ClFN6O2/c1-3-36-24(35)10-7-17-5-4-6-19(11-17)21-15-30-26(32-20-8-9-23(28)22(27)12-20)33-25(21)29-13-18-14-31-34(2)16-18/h4-12,14-16H,3,13H2,1-2H3,(H2,29,30,32,33)/b10-7+
• InChIKey: FNQHWNNOVFUOFR-JXMROGBWSA-N
• XLogP: 5.60
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59354114) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1.

What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?

The InChIKey is FNQHWNNOVFUOFR-JXMROGBWSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-3-36-24(35)10-7-17-5-4-6-19(11-17)21-15-30-26(32-20-8-9-23(28)22(27)12-20)33-25(21)29-13-18-14-31-34(2)16-18/h4-12,14-16H,3,13H2,1-2H3,(H2,29,30,32,33)/b10-7+.

What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 506.97 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).