N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide

C23H26N6O4S — CID 44525936

IUPACN-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NS(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)cc1
InChIInChI=1S/C23H26N6O4S/c1-16(30)25-17-5-9-21(10-6-17)34(31,32)28-19-12-14-29(15-19)22-11-13-24-23(27-22)26-18-3-7-20(33-2)8-4-18/h3-11,13,19,28H,12,14-15H2,1-2H3,(H,25,30)(H,24,26,27)
InChIKeyVVIFYYBEVABQIZ-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.74
Rot. Bonds8

About N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide

N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide (PubChem CID 44525936) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
PubChem CID44525936
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NS(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)cc1
InChIInChI=1S/C23H26N6O4S/c1-16(30)25-17-5-9-21(10-6-17)34(31,32)28-19-12-14-29(15-19)22-11-13-24-23(27-22)26-18-3-7-20(33-2)8-4-18/h3-11,13,19,28H,12,14-15H2,1-2H3,(H,25,30)(H,24,26,27)
InChIKeyVVIFYYBEVABQIZ-UHFFFAOYSA-N
XLogP2.74
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide (CID 44525936) is N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is COc1ccc(Nc2nccc(N3CCC(NS(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)cc1.
What is the InChIKey of N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is VVIFYYBEVABQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-16(30)25-17-5-9-21(10-6-17)34(31,32)28-19-12-14-29(15-19)22-11-13-24-23(27-22)26-18-3-7-20(33-2)8-4-18/h3-11,13,19,28H,12,14-15H2,1-2H3,(H,25,30)(H,24,26,27).
What are the key properties of N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 482.57 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 44525936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).