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

C29H26FN5O5S — CID 90644948

IUPAC1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)n2)c1
InChIInChI=1S/C29H26FN5O5S/c1-41(38,39)18-19-6-5-9-21(16-19)34-28-31-15-12-25(35-28)40-24-11-10-22(17-23(24)30)33-27(37)29(13-14-29)26(36)32-20-7-3-2-4-8-20/h2-12,15-17H,13-14,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyUFAGKVVNSAVENQ-UHFFFAOYSA-N
MW575.62 g/mol
LogP5.05
Rot. Bonds10

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

1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 90644948) has the molecular formula C29H26FN5O5S and a molecular weight of 575.62 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
PubChem CID90644948
Molecular FormulaC29H26FN5O5S
Molecular Weight575.62 g/mol
Exact Mass575.16
IUPAC Name1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)n2)c1
InChIInChI=1S/C29H26FN5O5S/c1-41(38,39)18-19-6-5-9-21(16-19)34-28-31-15-12-25(35-28)40-24-11-10-22(17-23(24)30)33-27(37)29(13-14-29)26(36)32-20-7-3-2-4-8-20/h2-12,15-17H,13-14,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyUFAGKVVNSAVENQ-UHFFFAOYSA-N
XLogP5.05
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 90644948) is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)n2)c1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is UFAGKVVNSAVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O5S/c1-41(38,39)18-19-6-5-9-21(16-19)34-28-31-15-12-25(35-28)40-24-11-10-22(17-23(24)30)33-27(37)29(13-14-29)26(36)32-20-7-3-2-4-8-20/h2-12,15-17H,13-14,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35).
What are the key properties of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 575.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).