2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C37H37BrFN9O6S — CID 155184624

IUPAC2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)N[C@H]3CCCC(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Br
InChIInChI=1S/C37H37BrFN9O6S/c38-26-18-41-37(46-34(26)44-29-9-3-7-27(39)32(29)33(40)50)43-21-12-14-23(15-13-21)55(53,54)47-22-5-1-4-20(10-11-22)42-28-8-2-6-24-25(28)19-48(36(24)52)30-16-17-31(49)45-35(30)51/h2-3,6-9,12-15,18,20,22,30,42,47H,1,4-5,10-11,16-17,19H2,(H2,40,50)(H,45,49,51)(H2,41,43,44,46)/t20?,22-,30?/m0/s1
InChIKeyVRWVWVRKDXDFAT-HHBNHXTQSA-N
MW834.73 g/mol
LogP4.82
Rot. Bonds11

About 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184624) has the molecular formula C37H37BrFN9O6S and a molecular weight of 834.73 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184624
Molecular FormulaC37H37BrFN9O6S
Molecular Weight834.73 g/mol
Exact Mass833.18
IUPAC Name2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)N[C@H]3CCCC(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Br
InChIInChI=1S/C37H37BrFN9O6S/c38-26-18-41-37(46-34(26)44-29-9-3-7-27(39)32(29)33(40)50)43-21-12-14-23(15-13-21)55(53,54)47-22-5-1-4-20(10-11-22)42-28-8-2-6-24-25(28)19-48(36(24)52)30-16-17-31(49)45-35(30)51/h2-3,6-9,12-15,18,20,22,30,42,47H,1,4-5,10-11,16-17,19H2,(H2,40,50)(H,45,49,51)(H2,41,43,44,46)/t20?,22-,30?/m0/s1
InChIKeyVRWVWVRKDXDFAT-HHBNHXTQSA-N
XLogP4.82
TPSA217.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.73
LogP ≤ 54.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184624) is 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)N[C@H]3CCCC(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is VRWVWVRKDXDFAT-HHBNHXTQSA-N. The full InChI is InChI=1S/C37H37BrFN9O6S/c38-26-18-41-37(46-34(26)44-29-9-3-7-27(39)32(29)33(40)50)43-21-12-14-23(15-13-21)55(53,54)47-22-5-1-4-20(10-11-22)42-28-8-2-6-24-25(28)19-48(36(24)52)30-16-17-31(49)45-35(30)51/h2-3,6-9,12-15,18,20,22,30,42,47H,1,4-5,10-11,16-17,19H2,(H2,40,50)(H,45,49,51)(H2,41,43,44,46)/t20?,22-,30?/m0/s1.
What are the key properties of 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 834.73 g/mol, XLogP of 4.82, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]sulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).