N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide

C24H22ClFN6O4 — CID 87055269

About N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide (PubChem CID 87055269) has the molecular formula C24H22ClFN6O4 and a molecular weight of 512.93 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
• PubChem CID: 87055269
• Molecular Formula: C24H22ClFN6O4
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(F)cc1OC
• InChI: InChI=1S/C24H22ClFN6O4/c1-5-20(33)28-18-11-17(15(26)10-19(18)36-4)30-24-27-12-14(25)22(31-24)29-16-9-7-6-8-13(16)21(34)23(35)32(2)3/h5-12H,1H2,2-4H3,(H,28,33)(H2,27,29,30,31)
• InChIKey: UAIQANFZHONYNQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide (CID 87055269) is N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(F)cc1OC.

What is the InChIKey of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide?

The InChIKey is UAIQANFZHONYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O4/c1-5-20(33)28-18-11-17(15(26)10-19(18)36-4)30-24-27-12-14(25)22(31-24)29-16-9-7-6-8-13(16)21(34)23(35)32(2)3/h5-12H,1H2,2-4H3,(H,28,33)(H2,27,29,30,31).

What are the key properties of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide has a molecular weight of 512.93 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 87055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).