N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide

C30H34N6O4S — CID 68673421

IUPACN-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3ccnc(Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)n3)cc2)cc1
InChIInChI=1S/C30H34N6O4S/c1-36(2)20-4-18-32-41(38,39)27-15-11-25(12-16-27)34-30-31-19-17-28(35-30)23-7-9-24(10-8-23)33-29(37)21-22-5-13-26(40-3)14-6-22/h5-17,19,32H,4,18,20-21H2,1-3H3,(H,33,37)(H,31,34,35)
InChIKeyQOIQVJONJHTZAQ-UHFFFAOYSA-N
MW574.71 g/mol
LogP4.31
Rot. Bonds13

About N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide

N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 68673421) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID68673421
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC NameN-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3ccnc(Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)n3)cc2)cc1
InChIInChI=1S/C30H34N6O4S/c1-36(2)20-4-18-32-41(38,39)27-15-11-25(12-16-27)34-30-31-19-17-28(35-30)23-7-9-24(10-8-23)33-29(37)21-22-5-13-26(40-3)14-6-22/h5-17,19,32H,4,18,20-21H2,1-3H3,(H,33,37)(H,31,34,35)
InChIKeyQOIQVJONJHTZAQ-UHFFFAOYSA-N
XLogP4.31
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 68673421) is N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(-c3ccnc(Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)n3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is QOIQVJONJHTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-36(2)20-4-18-32-41(38,39)27-15-11-25(12-16-27)34-30-31-19-17-28(35-30)23-7-9-24(10-8-23)33-29(37)21-22-5-13-26(40-3)14-6-22/h5-17,19,32H,4,18,20-21H2,1-3H3,(H,33,37)(H,31,34,35).
What are the key properties of N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 574.71 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-(dimethylamino)propylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 68673421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).