N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C28H29F2N5O3 — CID 166148861

About N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 166148861) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 166148861
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C=C(C)C(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C28H29F2N5O3/c1-15(2)28(37)35(4)9-10-38-25-24(32-14-33-26(25)31)21-12-19(29)13-23(16(21)3)34-27(36)20-8-7-18(11-22(20)30)17-5-6-17/h7-8,11-14,17H,1,5-6,9-10H2,2-4H3,(H,34,36)(H2,31,32,33)
• InChIKey: NLSMPMSFVCFLJT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 166148861) is N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=C(C)C(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is NLSMPMSFVCFLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-15(2)28(37)35(4)9-10-38-25-24(32-14-33-26(25)31)21-12-19(29)13-23(16(21)3)34-27(36)20-8-7-18(11-22(20)30)17-5-6-17/h7-8,11-14,17H,1,5-6,9-10H2,2-4H3,(H,34,36)(H2,31,32,33).

What are the key properties of N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 521.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 166148861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).