4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H24F2N6O3S — CID 67969791

IUPAC4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccccc1)c1ccc(F)c(NC(=O)c2cn(C)c3c(N)ncnc23)c1F
InChIInChI=1S/C24H24F2N6O3S/c1-3-11-36(34,35)32(12-15-7-5-4-6-8-15)18-10-9-17(25)21(19(18)26)30-24(33)16-13-31(2)22-20(16)28-14-29-23(22)27/h4-10,13-14H,3,11-12H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyKAPFSGASDXWDLY-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.83
Rot. Bonds8

About 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67969791) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67969791
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccccc1)c1ccc(F)c(NC(=O)c2cn(C)c3c(N)ncnc23)c1F
InChIInChI=1S/C24H24F2N6O3S/c1-3-11-36(34,35)32(12-15-7-5-4-6-8-15)18-10-9-17(25)21(19(18)26)30-24(33)16-13-31(2)22-20(16)28-14-29-23(22)27/h4-10,13-14H,3,11-12H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyKAPFSGASDXWDLY-UHFFFAOYSA-N
XLogP3.83
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
4-amino-N-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide
CID 71207964
2-[benzenesulfonyl(benzyl)amino]-N-(2,6-difluorophenyl)benzamide
CID 21372596
1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67034778
N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 89372904
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
CID 50997527
N-(3-amino-2-chloro-4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
CID 155434847
2-amino-N-(2,6-difluorophenyl)-3-fluoropyridine-4-carboxamide
CID 105384666
[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
CID 67085950
2-[benzyl(methylsulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 1107753
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
2-amino-N-(2-ethoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 105384040

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67969791) is 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)N(Cc1ccccc1)c1ccc(F)c(NC(=O)c2cn(C)c3c(N)ncnc23)c1F.
What is the InChIKey of 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KAPFSGASDXWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c1-3-11-36(34,35)32(12-15-7-5-4-6-8-15)18-10-9-17(25)21(19(18)26)30-24(33)16-13-31(2)22-20(16)28-14-29-23(22)27/h4-10,13-14H,3,11-12H2,1-2H3,(H,30,33)(H2,27,28,29).
What are the key properties of 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[benzyl(propylsulfonyl)amino]-2,6-difluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).