tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

C23H27FN4O4S2 — CID 56592329

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)16-12-33-20-19(16)25-13-26-21(20)27-18-6-5-15(11-17(18)24)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyCRGHEBDZKKZJEA-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56592329) has the molecular formula C23H27FN4O4S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56592329
Molecular FormulaC23H27FN4O4S2
Molecular Weight506.63 g/mol
Exact Mass506.15
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)16-12-33-20-19(16)25-13-26-21(20)27-18-6-5-15(11-17(18)24)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyCRGHEBDZKKZJEA-UHFFFAOYSA-N
XLogP5.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56592329) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2csc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is CRGHEBDZKKZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)16-12-33-20-19(16)25-13-26-21(20)27-18-6-5-15(11-17(18)24)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56592329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).