1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C45H47FN10O3 — CID 158077953

About 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158077953) has the molecular formula C45H47FN10O3 and a molecular weight of 794.94 g/mol. Its IUPAC name is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158077953
• Molecular Formula: C45H47FN10O3
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.38
• IUPAC Name: 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
• InChI: InChI=1S/C23H25FN6O2.C22H22N4O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);4-14H,1-3H3,(H2,23,24,25,26)
• InChIKey: FMPGMBUKBQHVBA-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 158.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158077953) is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.

What is the InChIKey of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is FMPGMBUKBQHVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2.C22H22N4O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);4-14H,1-3H3,(H2,23,24,25,26).

What are the key properties of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 794.94 g/mol, XLogP of 9.59, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158077953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).