tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C33H35F3N4O5S — CID 122648880

IUPACtert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12
InChIInChI=1S/C33H35F3N4O5S/c1-17-27(22-7-6-18(33(34,35)36)14-25(22)43-5)28-26(46-17)15-37-30(39-28)38-23-9-8-19(21-11-13-44-29(21)23)20-10-12-40(16-24(20)41)31(42)45-32(2,3)4/h6-9,14-15,20,24,41H,10-13,16H2,1-5H3,(H,37,38,39)
InChIKeyOBMKWZSZHNSHAO-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.46
Rot. Bonds5

About tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648880) has the molecular formula C33H35F3N4O5S and a molecular weight of 656.73 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID122648880
Molecular FormulaC33H35F3N4O5S
Molecular Weight656.73 g/mol
Exact Mass656.23
IUPAC Nametert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12
InChIInChI=1S/C33H35F3N4O5S/c1-17-27(22-7-6-18(33(34,35)36)14-25(22)43-5)28-26(46-17)15-37-30(39-28)38-23-9-8-19(21-11-13-44-29(21)23)20-10-12-40(16-24(20)41)31(42)45-32(2,3)4/h6-9,14-15,20,24,41H,10-13,16H2,1-5H3,(H,37,38,39)
InChIKeyOBMKWZSZHNSHAO-UHFFFAOYSA-N
XLogP7.46
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648880) is tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.
What is the InChIKey of tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is OBMKWZSZHNSHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5S/c1-17-27(22-7-6-18(33(34,35)36)14-25(22)43-5)28-26(46-17)15-37-30(39-28)38-23-9-8-19(21-11-13-44-29(21)23)20-10-12-40(16-24(20)41)31(42)45-32(2,3)4/h6-9,14-15,20,24,41H,10-13,16H2,1-5H3,(H,37,38,39).
What are the key properties of tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).