4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide

C16H15F2N5O3S2 — CID 50995170

IUPAC4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2scc3c(N)ncnc23)c1F
InChIInChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)14-12-8(6-27-14)15(19)21-7-20-12/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)
InChIKeyMZOXEKKPSNAPLE-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.96
Rot. Bonds6

About 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide

4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide (PubChem CID 50995170) has the molecular formula C16H15F2N5O3S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide
PubChem CID50995170
Molecular FormulaC16H15F2N5O3S2
Molecular Weight427.46 g/mol
Exact Mass427.06
IUPAC Name4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2scc3c(N)ncnc23)c1F
InChIInChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)14-12-8(6-27-14)15(19)21-7-20-12/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)
InChIKeyMZOXEKKPSNAPLE-UHFFFAOYSA-N
XLogP2.96
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide (CID 50995170) is 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2scc3c(N)ncnc23)c1F.
What is the InChIKey of 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is MZOXEKKPSNAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)14-12-8(6-27-14)15(19)21-7-20-12/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21).
What are the key properties of 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide?
4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]thieno[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50995170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).