N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide

C17H14F3N7O2S2 — CID 167928725

IUPACN-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
SMILESCN(C)c1nc2ncnc(NS(=O)(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3)c2s1
InChIInChI=1S/C17H14F3N7O2S2/c1-26(2)16-24-14-13(30-16)15(22-9-21-14)25-31(28,29)12-7-23-27(8-12)11-5-3-4-10(6-11)17(18,19)20/h3-9H,1-2H3,(H,21,22,25)
InChIKeyXJBFTXBRUINCAZ-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.16
Rot. Bonds5

About N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide

N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide (PubChem CID 167928725) has the molecular formula C17H14F3N7O2S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
PubChem CID167928725
Molecular FormulaC17H14F3N7O2S2
Molecular Weight469.47 g/mol
Exact Mass469.06
IUPAC NameN-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
SMILESCN(C)c1nc2ncnc(NS(=O)(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3)c2s1
InChIInChI=1S/C17H14F3N7O2S2/c1-26(2)16-24-14-13(30-16)15(22-9-21-14)25-31(28,29)12-7-23-27(8-12)11-5-3-4-10(6-11)17(18,19)20/h3-9H,1-2H3,(H,21,22,25)
InChIKeyXJBFTXBRUINCAZ-UHFFFAOYSA-N
XLogP3.16
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide (CID 167928725) is N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide is CN(C)c1nc2ncnc(NS(=O)(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3)c2s1.
What is the InChIKey of N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is XJBFTXBRUINCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O2S2/c1-26(2)16-24-14-13(30-16)15(22-9-21-14)25-31(28,29)12-7-23-27(8-12)11-5-3-4-10(6-11)17(18,19)20/h3-9H,1-2H3,(H,21,22,25).
What are the key properties of N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 469.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 167928725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).