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

C25H31FN4O4S2 — CID 71471916

IUPACtert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31FN4O4S2/c1-6-30(16-9-11-29(12-10-16)24(31)34-25(2,3)4)23-22-21(27-15-28-23)19(14-35-22)18-8-7-17(13-20(18)26)36(5,32)33/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyQXBWKGFRWDDIHJ-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.13
Rot. Bonds5

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

tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 71471916) has the molecular formula C25H31FN4O4S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID71471916
Molecular FormulaC25H31FN4O4S2
Molecular Weight534.68 g/mol
Exact Mass534.18
IUPAC Nametert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31FN4O4S2/c1-6-30(16-9-11-29(12-10-16)24(31)34-25(2,3)4)23-22-21(27-15-28-23)19(14-35-22)18-8-7-17(13-20(18)26)36(5,32)33/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyQXBWKGFRWDDIHJ-UHFFFAOYSA-N
XLogP5.13
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 71471916) is tert-butyl 4-[ethyl-[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-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QXBWKGFRWDDIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S2/c1-6-30(16-9-11-29(12-10-16)24(31)34-25(2,3)4)23-22-21(27-15-28-23)19(14-35-22)18-8-7-17(13-20(18)26)36(5,32)33/h7-8,13-16H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).