1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C28H32FN9O3 — CID 135226270

About 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226270) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135226270
• Molecular Formula: C28H32FN9O3
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C28H32FN9O3/c1-18-24(20-15-31-27(32-16-20)36(2)3)35-38(21-8-6-5-7-9-21)26(18)34-28(39)33-22-17-37(12-13-40-4)41-25(22)19-10-11-30-23(29)14-19/h5-11,14-16,22,25H,12-13,17H2,1-4H3,(H2,33,34,39)/t22-,25+/m1/s1
• InChIKey: JBZYZCKTCMLWKX-RDGATRHJSA-N
• XLogP: 3.36
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226270) is 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The InChIKey is JBZYZCKTCMLWKX-RDGATRHJSA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-18-24(20-15-31-27(32-16-20)36(2)3)35-38(21-8-6-5-7-9-21)26(18)34-28(39)33-22-17-37(12-13-40-4)41-25(22)19-10-11-30-23(29)14-19/h5-11,14-16,22,25H,12-13,17H2,1-4H3,(H2,33,34,39)/t22-,25+/m1/s1.

What are the key properties of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 561.62 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).