N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide

C25H27ClFN7O2 — CID 137421169

About N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide

N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide (PubChem CID 137421169) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
• PubChem CID: 137421169
• Molecular Formula: C25H27ClFN7O2
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)c(C=O)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H27ClFN7O2/c1-5-24(36)30-21-14-20(16(15-35)12-22(21)34(4)11-10-33(2)3)31-25-28-9-8-23(32-25)29-17-6-7-19(27)18(26)13-17/h5-9,12-15H,1,10-11H2,2-4H3,(H,30,36)(H2,28,29,31,32)
• InChIKey: DIIKOQUPNIBFOU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide (CID 137421169) is N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)c(C=O)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?

The InChIKey is DIIKOQUPNIBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-5-24(36)30-21-14-20(16(15-35)12-22(21)34(4)11-10-33(2)3)31-25-28-9-8-23(32-25)29-17-6-7-19(27)18(26)13-17/h5-9,12-15H,1,10-11H2,2-4H3,(H,30,36)(H2,28,29,31,32).

What are the key properties of N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?

N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide has a molecular weight of 511.99 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide is sourced from PubChem (CID 137421169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).