5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide

C25H28FN7O3S2 — CID 71100956

IUPAC5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)c(N)c23)ccc1F
InChIInChI=1S/C25H28FN7O3S2/c1-15-13-17(7-10-19(15)26)31-23-20-21(27)22(37-25(20)29-14-28-23)24(34)32-16-5-8-18(9-6-16)38(35,36)30-11-4-12-33(2)3/h5-10,13-14,30H,4,11-12,27H2,1-3H3,(H,32,34)(H,28,29,31)
InChIKeyFYLSIRGQXLXWCW-UHFFFAOYSA-N
MW557.68 g/mol
LogP3.95
Rot. Bonds10

About 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71100956) has the molecular formula C25H28FN7O3S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID71100956
Molecular FormulaC25H28FN7O3S2
Molecular Weight557.68 g/mol
Exact Mass557.17
IUPAC Name5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)c(N)c23)ccc1F
InChIInChI=1S/C25H28FN7O3S2/c1-15-13-17(7-10-19(15)26)31-23-20-21(27)22(37-25(20)29-14-28-23)24(34)32-16-5-8-18(9-6-16)38(35,36)30-11-4-12-33(2)3/h5-10,13-14,30H,4,11-12,27H2,1-3H3,(H,32,34)(H,28,29,31)
InChIKeyFYLSIRGQXLXWCW-UHFFFAOYSA-N
XLogP3.95
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 71100956) is 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Nc2ncnc3sc(C(=O)Nc4ccc(S(=O)(=O)NCCCN(C)C)cc4)c(N)c23)ccc1F.
What is the InChIKey of 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FYLSIRGQXLXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3S2/c1-15-13-17(7-10-19(15)26)31-23-20-21(27)22(37-25(20)29-14-28-23)24(34)32-16-5-8-18(9-6-16)38(35,36)30-11-4-12-33(2)3/h5-10,13-14,30H,4,11-12,27H2,1-3H3,(H,32,34)(H,28,29,31).
What are the key properties of 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71100956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).