methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C32H28ClFN4O6 — CID 164520179

About methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 164520179) has the molecular formula C32H28ClFN4O6 and a molecular weight of 619.05 g/mol. Its IUPAC name is methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
• PubChem CID: 164520179
• Molecular Formula: C32H28ClFN4O6
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.17
• IUPAC Name: methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cc2ncc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cn2)c(NC[C@@H]2CCO2)c1
• InChI: InChI=1S/C32H28ClFN4O6/c1-32(23-8-7-20(33)13-24(23)34)43-27-5-3-4-22(30(27)44-32)19-15-36-28(37-16-19)14-29(39)38-25-9-6-18(31(40)41-2)12-26(25)35-17-21-10-11-42-21/h3-9,12-13,15-16,21,35H,10-11,14,17H2,1-2H3,(H,38,39)/t21-,32?/m0/s1
• InChIKey: IMAOQKORVJDYDY-GIFGLUKTSA-N
• XLogP: 5.75
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The IUPAC name of methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 164520179) is methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

What is the SMILES notation for methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The canonical SMILES for methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1ccc(NC(=O)Cc2ncc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cn2)c(NC[C@@H]2CCO2)c1.

What is the InChIKey of methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The InChIKey is IMAOQKORVJDYDY-GIFGLUKTSA-N. The full InChI is InChI=1S/C32H28ClFN4O6/c1-32(23-8-7-20(33)13-24(23)34)43-27-5-3-4-22(30(27)44-32)19-15-36-28(37-16-19)14-29(39)38-25-9-6-18(31(40)41-2)12-26(25)35-17-21-10-11-42-21/h3-9,12-13,15-16,21,35H,10-11,14,17H2,1-2H3,(H,38,39)/t21-,32?/m0/s1.

What are the key properties of methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 619.05 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 164520179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).