N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C24H22BrF2N7O2 — CID 163281321

About N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281321) has the molecular formula C24H22BrF2N7O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163281321
• Molecular Formula: C24H22BrF2N7O2
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.10
• IUPAC Name: N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(/C=N/CCO)=C/N)ncc2-c2ccc(Br)c(F)c2)c1
• InChI: InChI=1S/C24H22BrF2N7O2/c1-2-22(36)31-15-4-6-19(26)21(10-15)33-23-17(14-3-5-18(25)20(27)9-14)13-30-24(34-23)32-16(11-28)12-29-7-8-35/h2-6,9-13,35H,1,7-8,28H2,(H,31,36)(H2,30,32,33,34)/b16-11+,29-12+
• InChIKey: DZOLTBFTBQEKRV-DVMIHZDRSA-N
• XLogP: 4.33
• TPSA: 137.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281321) is N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(/C=N/CCO)=C/N)ncc2-c2ccc(Br)c(F)c2)c1.

What is the InChIKey of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The InChIKey is DZOLTBFTBQEKRV-DVMIHZDRSA-N. The full InChI is InChI=1S/C24H22BrF2N7O2/c1-2-22(36)31-15-4-6-19(26)21(10-15)33-23-17(14-3-5-18(25)20(27)9-14)13-30-24(34-23)32-16(11-28)12-29-7-8-35/h2-6,9-13,35H,1,7-8,28H2,(H,31,36)(H2,30,32,33,34)/b16-11+,29-12+.

What are the key properties of N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 558.39 g/mol, XLogP of 4.33, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).