tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate

C26H33ClFN7O3 — CID 71765515

IUPACtert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate
SMILESCc1nn(C(C)c2cc(Cl)c(F)c3c2OC(C)CN(C2CN(C(=O)OC(C)(C)C)C2)C3)c2ncnc(N)c12
InChIInChI=1S/C26H33ClFN7O3/c1-13-8-33(16-9-34(10-16)25(36)38-26(4,5)6)11-18-21(28)19(27)7-17(22(18)37-13)15(3)35-24-20(14(2)32-35)23(29)30-12-31-24/h7,12-13,15-16H,8-11H2,1-6H3,(H2,29,30,31)
InChIKeySIHWKUJEGPQWPY-UHFFFAOYSA-N
MW546.05 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate (PubChem CID 71765515) has the molecular formula C26H33ClFN7O3 and a molecular weight of 546.05 g/mol. Its IUPAC name is tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate
PubChem CID71765515
Molecular FormulaC26H33ClFN7O3
Molecular Weight546.05 g/mol
Exact Mass545.23
IUPAC Nametert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate
SMILESCc1nn(C(C)c2cc(Cl)c(F)c3c2OC(C)CN(C2CN(C(=O)OC(C)(C)C)C2)C3)c2ncnc(N)c12
InChIInChI=1S/C26H33ClFN7O3/c1-13-8-33(16-9-34(10-16)25(36)38-26(4,5)6)11-18-21(28)19(27)7-17(22(18)37-13)15(3)35-24-20(14(2)32-35)23(29)30-12-31-24/h7,12-13,15-16H,8-11H2,1-6H3,(H2,29,30,31)
InChIKeySIHWKUJEGPQWPY-UHFFFAOYSA-N
XLogP4.32
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate (CID 71765515) is tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate is Cc1nn(C(C)c2cc(Cl)c(F)c3c2OC(C)CN(C2CN(C(=O)OC(C)(C)C)C2)C3)c2ncnc(N)c12.
What is the InChIKey of tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate?
The InChIKey is SIHWKUJEGPQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O3/c1-13-8-33(16-9-34(10-16)25(36)38-26(4,5)6)11-18-21(28)19(27)7-17(22(18)37-13)15(3)35-24-20(14(2)32-35)23(29)30-12-31-24/h7,12-13,15-16H,8-11H2,1-6H3,(H2,29,30,31).
What are the key properties of tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate has a molecular weight of 546.05 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71765515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).