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

C30H31F2N5O4 — CID 118107426

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

N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107426) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 118107426
• Molecular Formula: C30H31F2N5O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C=CC(=O)N1C[C@@H](OC)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21-/m0/s1
• InChIKey: NOBVNQWDJSXGNG-SFTDATJTSA-N
• XLogP: 4.62
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107426) is N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-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,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)N1C[C@@H](OC)C[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,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is NOBVNQWDJSXGNG-SFTDATJTSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21-/m0/s1.

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

N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 563.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).