N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C25H22ClF2N7O2 — CID 163281439

About N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281439) has the molecular formula C25H22ClF2N7O2 and a molecular weight of 525.95 g/mol. Its IUPAC name is N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163281439
• Molecular Formula: C25H22ClF2N7O2
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(=CN)/C=N/C3COC3)ncc2-c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C25H22ClF2N7O2/c1-2-23(36)32-15-4-6-21(28)22(8-15)34-24-18(14-3-5-20(27)19(26)7-14)11-31-25(35-24)33-16(9-29)10-30-17-12-37-13-17/h2-11,17H,1,12-13,29H2,(H,32,36)(H2,31,33,34,35)/b16-9?,30-10+
• InChIKey: XPEKIFWBFUUQJI-NMSYVATQSA-N
• XLogP: 4.62
• TPSA: 126.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281439) is N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(=CN)/C=N/C3COC3)ncc2-c2ccc(F)c(Cl)c2)c1.

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

The InChIKey is XPEKIFWBFUUQJI-NMSYVATQSA-N. The full InChI is InChI=1S/C25H22ClF2N7O2/c1-2-23(36)32-15-4-6-21(28)22(8-15)34-24-18(14-3-5-20(27)19(26)7-14)11-31-25(35-24)33-16(9-29)10-30-17-12-37-13-17/h2-11,17H,1,12-13,29H2,(H,32,36)(H2,31,33,34,35)/b16-9?,30-10+.

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

N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 525.95 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).