tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C33H43N7O5S2 — CID 138597570

IUPACtert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C33H43N7O5S2/c1-18(2)47(42,43)30-25(17-39(8)38-30)34-29-28-23(11-14-46-28)35-31(37-29)36-24-15-19(3)26(22-16-20(4)44-27(22)24)21-9-12-40(13-10-21)32(41)45-33(5,6)7/h11,14-15,17-18,20-21H,9-10,12-13,16H2,1-8H3,(H2,34,35,36,37)/t20-/m1/s1
InChIKeyUDZRIEOXZNXJKY-HXUWFJFHSA-N
MW681.89 g/mol
LogP6.84
Rot. Bonds7

About tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 138597570) has the molecular formula C33H43N7O5S2 and a molecular weight of 681.89 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID138597570
Molecular FormulaC33H43N7O5S2
Molecular Weight681.89 g/mol
Exact Mass681.28
IUPAC Nametert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2
InChIInChI=1S/C33H43N7O5S2/c1-18(2)47(42,43)30-25(17-39(8)38-30)34-29-28-23(11-14-46-28)35-31(37-29)36-24-15-19(3)26(22-16-20(4)44-27(22)24)21-9-12-40(13-10-21)32(41)45-33(5,6)7/h11,14-15,17-18,20-21H,9-10,12-13,16H2,1-8H3,(H2,34,35,36,37)/t20-/m1/s1
InChIKeyUDZRIEOXZNXJKY-HXUWFJFHSA-N
XLogP6.84
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.89
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[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 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 138597570) is tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[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 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is Cc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.
What is the InChIKey of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is UDZRIEOXZNXJKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H43N7O5S2/c1-18(2)47(42,43)30-25(17-39(8)38-30)34-29-28-23(11-14-46-28)35-31(37-29)36-24-15-19(3)26(22-16-20(4)44-27(22)24)21-9-12-40(13-10-21)32(41)45-33(5,6)7/h11,14-15,17-18,20-21H,9-10,12-13,16H2,1-8H3,(H2,34,35,36,37)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 681.89 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138597570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).