(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

C26H24BrF3N8O — CID 163281450

About (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163281450) has the molecular formula C26H24BrF3N8O and a molecular weight of 601.43 g/mol. Its IUPAC name is (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163281450
• Molecular Formula: C26H24BrF3N8O
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.12
• IUPAC Name: (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(F)c(Br)c(F)c2)c1
• InChI: InChI=1S/C26H24BrF3N8O/c1-37(2)8-4-5-23(39)33-16-6-7-19(28)22(11-16)35-25-18(15-9-20(29)24(27)21(30)10-15)13-31-26(36-25)34-17-12-32-38(3)14-17/h4-7,9-14H,8H2,1-3H3,(H,33,39)(H2,31,34,35,36)/b5-4+
• InChIKey: KBODBACQDGKCOG-SNAWJCMRSA-N
• XLogP: 5.60
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 163281450) is (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(F)c(Br)c(F)c2)c1.

What is the InChIKey of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is KBODBACQDGKCOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24BrF3N8O/c1-37(2)8-4-5-23(39)33-16-6-7-19(28)22(11-16)35-25-18(15-9-20(29)24(27)21(30)10-15)13-31-26(36-25)34-17-12-32-38(3)14-17/h4-7,9-14H,8H2,1-3H3,(H,33,39)(H2,31,34,35,36)/b5-4+.

What are the key properties of (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 601.43 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163281450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).