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

C19H20F3N5O3S2 — CID 50994980

IUPAC4-(propan-2-ylamino)-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(C)C)ncnc23)c1F
InChIInChI=1S/C19H20F3N5O3S2/c1-4-5-32(29,30)27-12-6-11(20)13(21)16(14(12)22)26-19(28)10-7-31-17-15(10)23-8-24-18(17)25-9(2)3/h6-9,27H,4-5H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyCGFFOMINOLNHKG-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.33
Rot. Bonds8

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

4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50994980) has the molecular formula C19H20F3N5O3S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50994980
Molecular FormulaC19H20F3N5O3S2
Molecular Weight487.53 g/mol
Exact Mass487.10
IUPAC Name4-(propan-2-ylamino)-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(C)C)ncnc23)c1F
InChIInChI=1S/C19H20F3N5O3S2/c1-4-5-32(29,30)27-12-6-11(20)13(21)16(14(12)22)26-19(28)10-7-31-17-15(10)23-8-24-18(17)25-9(2)3/h6-9,27H,4-5H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyCGFFOMINOLNHKG-UHFFFAOYSA-N
XLogP4.33
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.33
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-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50994980) is 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(propan-2-ylamino)-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(C)C)ncnc23)c1F.
What is the InChIKey of 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is CGFFOMINOLNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S2/c1-4-5-32(29,30)27-12-6-11(20)13(21)16(14(12)22)26-19(28)10-7-31-17-15(10)23-8-24-18(17)25-9(2)3/h6-9,27H,4-5H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50994980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).