1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H27F2N5O5S — CID 90680943

About 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90680943) has the molecular formula C30H27F2N5O5S and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90680943
• Molecular Formula: C30H27F2N5O5S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.17
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(c1cccc(CS(C)(=O)=O)c1)c1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
• InChI: InChI=1S/C30H27F2N5O5S/c1-37(23-5-3-4-19(16-23)18-43(2,40)41)29-33-15-12-26(36-29)42-25-11-10-22(17-24(25)32)35-28(39)30(13-14-30)27(38)34-21-8-6-20(31)7-9-21/h3-12,15-17H,13-14,18H2,1-2H3,(H,34,38)(H,35,39)
• InChIKey: IGOXPCXHTDTWFV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90680943) is 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(c1cccc(CS(C)(=O)=O)c1)c1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is IGOXPCXHTDTWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O5S/c1-37(23-5-3-4-19(16-23)18-43(2,40)41)29-33-15-12-26(36-29)42-25-11-10-22(17-24(25)32)35-28(39)30(13-14-30)27(38)34-21-8-6-20(31)7-9-21/h3-12,15-17H,13-14,18H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 607.64 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90680943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).