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

C29H26ClN5O5S — CID 90644940

IUPAC1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)n2)c1
InChIInChI=1S/C29H26ClN5O5S/c1-41(38,39)18-19-3-2-4-23(17-19)34-28-31-16-13-25(35-28)40-24-11-9-22(10-12-24)33-27(37)29(14-15-29)26(36)32-21-7-5-20(30)6-8-21/h2-13,16-17H,14-15,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyHDVHNQRHFIRVBQ-UHFFFAOYSA-N
MW592.08 g/mol
LogP5.57
Rot. Bonds10

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

1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90644940) has the molecular formula C29H26ClN5O5S and a molecular weight of 592.08 g/mol. Its IUPAC name is 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90644940
Molecular FormulaC29H26ClN5O5S
Molecular Weight592.08 g/mol
Exact Mass591.13
IUPAC Name1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)n2)c1
InChIInChI=1S/C29H26ClN5O5S/c1-41(38,39)18-19-3-2-4-23(17-19)34-28-31-16-13-25(35-28)40-24-11-9-22(10-12-24)33-27(37)29(14-15-29)26(36)32-21-7-5-20(30)6-8-21/h2-13,16-17H,14-15,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyHDVHNQRHFIRVBQ-UHFFFAOYSA-N
XLogP5.57
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.08
LogP ≤ 55.57
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-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 90644940) is 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)n2)c1.
What is the InChIKey of 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is HDVHNQRHFIRVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O5S/c1-41(38,39)18-19-3-2-4-23(17-19)34-28-31-16-13-25(35-28)40-24-11-9-22(10-12-24)33-27(37)29(14-15-29)26(36)32-21-7-5-20(30)6-8-21/h2-13,16-17H,14-15,18H2,1H3,(H,32,36)(H,33,37)(H,31,34,35).
What are the key properties of 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 592.08 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-chlorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).