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

C24H29FN4O4S2 — CID 71471711

IUPACtert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3
InChIKeyORMBWQCNMAYKTE-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.74
Rot. Bonds4

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

tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 71471711) has the molecular formula C24H29FN4O4S2 and a molecular weight of 520.65 g/mol. Its IUPAC name is tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
PubChem CID71471711
Molecular FormulaC24H29FN4O4S2
Molecular Weight520.65 g/mol
Exact Mass520.16
IUPAC Nametert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3
InChIKeyORMBWQCNMAYKTE-UHFFFAOYSA-N
XLogP4.74
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (CID 71471711) is tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is ORMBWQCNMAYKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 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]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71471711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).