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

C18H17F4N5O3S2 — CID 50995169

IUPAC4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCNc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12
InChIInChI=1S/C18H17F4N5O3S2/c1-2-23-17-16-14(24-8-25-17)9(7-31-16)18(28)26-15-12(21)10(20)6-11(13(15)22)27-32(29,30)5-3-4-19/h6-8,27H,2-5H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyXQFQHSJCGUQHMA-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.89
Rot. Bonds9

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

4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50995169) has the molecular formula C18H17F4N5O3S2 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50995169
Molecular FormulaC18H17F4N5O3S2
Molecular Weight491.49 g/mol
Exact Mass491.07
IUPAC Name4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCNc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12
InChIInChI=1S/C18H17F4N5O3S2/c1-2-23-17-16-14(24-8-25-17)9(7-31-16)18(28)26-15-12(21)10(20)6-11(13(15)22)27-32(29,30)5-3-4-19/h6-8,27H,2-5H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyXQFQHSJCGUQHMA-UHFFFAOYSA-N
XLogP3.89
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.89
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-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50995169) is 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCNc1ncnc2c(C(=O)Nc3c(F)c(F)cc(NS(=O)(=O)CCCF)c3F)csc12.
What is the InChIKey of 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XQFQHSJCGUQHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3S2/c1-2-23-17-16-14(24-8-25-17)9(7-31-16)18(28)26-15-12(21)10(20)6-11(13(15)22)27-32(29,30)5-3-4-19/h6-8,27H,2-5H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-[2,3,6-trifluoro-5-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50995169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).