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

C23H27FN4O4S2 — CID 71471712

IUPACtert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIInChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)27-21-20-19(25-13-26-21)17(12-33-20)16-6-5-15(11-18(16)24)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyQJUTUEJHVFNYGG-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.71
Rot. Bonds4

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

tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 71471712) has the molecular formula C23H27FN4O4S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID71471712
Molecular FormulaC23H27FN4O4S2
Molecular Weight506.63 g/mol
Exact Mass506.15
IUPAC Nametert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIInChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)27-21-20-19(25-13-26-21)17(12-33-20)16-6-5-15(11-18(16)24)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyQJUTUEJHVFNYGG-UHFFFAOYSA-N
XLogP4.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591455
1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 57413809
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 57414342
[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 57413812
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 71471782
propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71472645
N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide
CID 142418642
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 57414479
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 44599780
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 71471712) is tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1.
What is the InChIKey of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QJUTUEJHVFNYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S2/c1-23(2,3)32-22(29)28-9-7-14(8-10-28)27-21-20-19(25-13-26-21)17(12-33-20)16-6-5-15(11-18(16)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-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71471712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).