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

C19H17F4N5O3S2 — CID 50995168

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

4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50995168) has the molecular formula C19H17F4N5O3S2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 50995168
• Molecular Formula: C19H17F4N5O3S2
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.07
• IUPAC Name: 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: O=C(Nc1c(F)c(F)cc(NS(=O)(=O)CCCF)c1F)c1csc2c(NC3CC3)ncnc12
• InChI: InChI=1S/C19H17F4N5O3S2/c20-4-1-5-33(30,31)28-12-6-11(21)13(22)16(14(12)23)27-19(29)10-7-32-17-15(10)24-8-25-18(17)26-9-2-3-9/h6-9,28H,1-5H2,(H,27,29)(H,24,25,26)
• InChIKey: JPNIDUKVCPWNCV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.04
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-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50995168) is 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is O=C(Nc1c(F)c(F)cc(NS(=O)(=O)CCCF)c1F)c1csc2c(NC3CC3)ncnc12.

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

The InChIKey is JPNIDUKVCPWNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O3S2/c20-4-1-5-33(30,31)28-12-6-11(21)13(22)16(14(12)23)27-19(29)10-7-32-17-15(10)24-8-25-18(17)26-9-2-3-9/h6-9,28H,1-5H2,(H,27,29)(H,24,25,26).

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

4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 503.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50995168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).