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

C16H13F4N5O3S2 — CID 50995713

IUPAC4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12
InChIInChI=1S/C16H13F4N5O3S2/c17-2-1-3-30(27,28)25-9-4-8(18)10(19)13(11(9)20)24-16(26)7-5-29-14-12(7)22-6-23-15(14)21/h4-6,25H,1-3H2,(H,24,26)(H2,21,22,23)
InChIKeyZFQRVAYNBNTGEN-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.04
Rot. Bonds7

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

4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50995713) has the molecular formula C16H13F4N5O3S2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50995713
Molecular FormulaC16H13F4N5O3S2
Molecular Weight463.44 g/mol
Exact Mass463.04
IUPAC Name4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12
InChIInChI=1S/C16H13F4N5O3S2/c17-2-1-3-30(27,28)25-9-4-8(18)10(19)13(11(9)20)24-16(26)7-5-29-14-12(7)22-6-23-15(14)21/h4-6,25H,1-3H2,(H,24,26)(H2,21,22,23)
InChIKeyZFQRVAYNBNTGEN-UHFFFAOYSA-N
XLogP3.04
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.04
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-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50995713) is 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is Nc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12.
What is the InChIKey of 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZFQRVAYNBNTGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O3S2/c17-2-1-3-30(27,28)25-9-4-8(18)10(19)13(11(9)20)24-16(26)7-5-29-14-12(7)22-6-23-15(14)21/h4-6,25H,1-3H2,(H,24,26)(H2,21,22,23).
What are the key properties of 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50995713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).