N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C28H27F2N5O3 — CID 118107459

About N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107459) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 118107459
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C=CC(=O)N1CC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
• InChIKey: VNHKOUCVWYOOAC-IBGZPJMESA-N
• XLogP: 4.61
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.61
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-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107459) is N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)N1CC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is VNHKOUCVWYOOAC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1.

What are the key properties of N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 519.55 g/mol, XLogP of 4.61, 8 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-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).