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

C20H18F5N5O3S2 — CID 50994982

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

4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50994982) has the molecular formula C20H18F5N5O3S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 50994982
• Molecular Formula: C20H18F5N5O3S2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.08
• IUPAC Name: 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NC4CC(F)(F)C4)ncnc23)c1F
• InChI: InChI=1S/C20H18F5N5O3S2/c1-2-3-35(32,33)30-12-4-11(21)13(22)16(14(12)23)29-19(31)10-7-34-17-15(10)26-8-27-18(17)28-9-5-20(24,25)6-9/h4,7-9,30H,2-3,5-6H2,1H3,(H,29,31)(H,26,27,28)
• InChIKey: XSUBWLVKOHGSRB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50994982) is 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[(3,3-difluorocyclobutyl)amino]-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(NC4CC(F)(F)C4)ncnc23)c1F.

What is the InChIKey of 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is XSUBWLVKOHGSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O3S2/c1-2-3-35(32,33)30-12-4-11(21)13(22)16(14(12)23)29-19(31)10-7-34-17-15(10)26-8-27-18(17)28-9-5-20(24,25)6-9/h4,7-9,30H,2-3,5-6H2,1H3,(H,29,31)(H,26,27,28).

What are the key properties of 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,3-difluorocyclobutyl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50994982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).