tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H28FN7O5 — CID 121475581

IUPACtert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4ccccc4[N+](=O)[O-])cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O5/c1-28(2,3)41-27(38)34-12-6-7-17(14-34)35-26-22(25(30)31-15-32-26)23(33-35)18-11-10-16(13-20(18)29)24(37)19-8-4-5-9-21(19)36(39)40/h4-5,8-11,13,15,17H,6-7,12,14H2,1-3H3,(H2,30,31,32)
InChIKeyXLDBKJYRDYXIAX-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 121475581) has the molecular formula C28H28FN7O5 and a molecular weight of 561.57 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID121475581
Molecular FormulaC28H28FN7O5
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Nametert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4ccccc4[N+](=O)[O-])cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O5/c1-28(2,3)41-27(38)34-12-6-7-17(14-34)35-26-22(25(30)31-15-32-26)23(33-35)18-11-10-16(13-20(18)29)24(37)19-8-4-5-9-21(19)36(39)40/h4-5,8-11,13,15,17H,6-7,12,14H2,1-3H3,(H2,30,31,32)
InChIKeyXLDBKJYRDYXIAX-UHFFFAOYSA-N
XLogP4.93
TPSA159.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 121475581) is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4ccccc4[N+](=O)[O-])cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XLDBKJYRDYXIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O5/c1-28(2,3)41-27(38)34-12-6-7-17(14-34)35-26-22(25(30)31-15-32-26)23(33-35)18-11-10-16(13-20(18)29)24(37)19-8-4-5-9-21(19)36(39)40/h4-5,8-11,13,15,17H,6-7,12,14H2,1-3H3,(H2,30,31,32).
What are the key properties of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).