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

C30H29N5O5S — CID 90644942

IUPAC1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)cc3)CC2)cc1
InChIInChI=1S/C30H29N5O5S/c1-20-6-8-22(9-7-20)32-27(36)30(15-16-30)28(37)33-23-10-12-25(13-11-23)40-26-14-17-31-29(35-26)34-24-5-3-4-21(18-24)19-41(2,38)39/h3-14,17-18H,15-16,19H2,1-2H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyGYHVOCADFBWUEX-UHFFFAOYSA-N
MW571.66 g/mol
LogP5.22
Rot. Bonds10

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

1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90644942) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90644942
Molecular FormulaC30H29N5O5S
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC Name1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)cc3)CC2)cc1
InChIInChI=1S/C30H29N5O5S/c1-20-6-8-22(9-7-20)32-27(36)30(15-16-30)28(37)33-23-10-12-25(13-11-23)40-26-14-17-31-29(35-26)34-24-5-3-4-21(18-24)19-41(2,38)39/h3-14,17-18H,15-16,19H2,1-2H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyGYHVOCADFBWUEX-UHFFFAOYSA-N
XLogP5.22
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 55.22
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-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 90644942) is 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)cc3)CC2)cc1.
What is the InChIKey of 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is GYHVOCADFBWUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-20-6-8-22(9-7-20)32-27(36)30(15-16-30)28(37)33-23-10-12-25(13-11-23)40-26-14-17-31-29(35-26)34-24-5-3-4-21(18-24)19-41(2,38)39/h3-14,17-18H,15-16,19H2,1-2H3,(H,32,36)(H,33,37)(H,31,34,35).
What are the key properties of 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 571.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).