4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C17H16F3N5O3S2 — CID 50994981

IUPAC4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NC)ncnc23)c1F
InChIInChI=1S/C17H16F3N5O3S2/c1-3-4-30(27,28)25-10-5-9(18)11(19)14(12(10)20)24-17(26)8-6-29-15-13(8)22-7-23-16(15)21-2/h5-7,25H,3-4H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyXSCRXODGJUPGIV-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.55
Rot. Bonds7

About 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50994981) has the molecular formula C17H16F3N5O3S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50994981
Molecular FormulaC17H16F3N5O3S2
Molecular Weight459.48 g/mol
Exact Mass459.06
IUPAC Name4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NC)ncnc23)c1F
InChIInChI=1S/C17H16F3N5O3S2/c1-3-4-30(27,28)25-10-5-9(18)11(19)14(12(10)20)24-17(26)8-6-29-15-13(8)22-7-23-16(15)21-2/h5-7,25H,3-4H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyXSCRXODGJUPGIV-UHFFFAOYSA-N
XLogP3.55
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50994981) is 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NC)ncnc23)c1F.
What is the InChIKey of 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XSCRXODGJUPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S2/c1-3-4-30(27,28)25-10-5-9(18)11(19)14(12(10)20)24-17(26)8-6-29-15-13(8)22-7-23-16(15)21-2/h5-7,25H,3-4H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50994981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).