tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

C29H33FN6O4 — CID 68510616

IUPACtert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C29H33FN6O4/c1-29(2,3)40-28(37)35-15-13-34(14-16-35)27-25-24(39-23-10-7-20(31)17-22(23)30)11-12-32-26(25)36(33-27)18-19-5-8-21(38-4)9-6-19/h5-12,17H,13-16,18,31H2,1-4H3
InChIKeyXUFWLZKSAWOLCE-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (PubChem CID 68510616) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
PubChem CID68510616
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Nametert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C29H33FN6O4/c1-29(2,3)40-28(37)35-15-13-34(14-16-35)27-25-24(39-23-10-7-20(31)17-22(23)30)11-12-32-26(25)36(33-27)18-19-5-8-21(38-4)9-6-19/h5-12,17H,13-16,18,31H2,1-4H3
InChIKeyXUFWLZKSAWOLCE-UHFFFAOYSA-N
XLogP5.06
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate (CID 68510616) is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is XUFWLZKSAWOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-29(2,3)40-28(37)35-15-13-34(14-16-35)27-25-24(39-23-10-7-20(31)17-22(23)30)11-12-32-26(25)36(33-27)18-19-5-8-21(38-4)9-6-19/h5-12,17H,13-16,18,31H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68510616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).