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

C29H27N5O5S — CID 90644938

IUPAC1-N'-[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)cc3)n2)c1
InChIInChI=1S/C29H27N5O5S/c1-40(37,38)19-20-6-5-9-23(18-20)33-28-30-17-14-25(34-28)39-24-12-10-22(11-13-24)32-27(36)29(15-16-29)26(35)31-21-7-3-2-4-8-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyWLMNKPZFGDGAIG-UHFFFAOYSA-N
MW557.63 g/mol
LogP4.91
Rot. Bonds10

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

1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 90644938) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
PubChem CID90644938
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name1-N'-[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)cc3)n2)c1
InChIInChI=1S/C29H27N5O5S/c1-40(37,38)19-20-6-5-9-23(18-20)33-28-30-17-14-25(34-28)39-24-12-10-22(11-13-24)32-27(36)29(15-16-29)26(35)31-21-7-3-2-4-8-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyWLMNKPZFGDGAIG-UHFFFAOYSA-N
XLogP4.91
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 90644938) is 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[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)cc3)n2)c1.
What is the InChIKey of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is WLMNKPZFGDGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-40(37,38)19-20-6-5-9-23(18-20)33-28-30-17-14-25(34-28)39-24-12-10-22(11-13-24)32-27(36)29(15-16-29)26(35)31-21-7-3-2-4-8-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,35)(H,32,36)(H,30,33,34).
What are the key properties of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 557.63 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).