tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane

C26H36BrN5O4 — CID 143698269

IUPACtert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane
SMILESCC.COc1ccc(Cn2ncc3c(N4CCOC(CNC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1
InChIInChI=1S/C24H30BrN5O4.C2H6/c1-24(2,3)34-23(31)27-11-18-15-29(9-10-33-18)21-19-12-28-30(22(19)26-13-20(21)25)14-16-5-7-17(32-4)8-6-16;1-2/h5-8,12-13,18H,9-11,14-15H2,1-4H3,(H,27,31);1-2H3
InChIKeyBAJSFYAJSMYEMF-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane

tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane (PubChem CID 143698269) has the molecular formula C26H36BrN5O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane
PubChem CID143698269
Molecular FormulaC26H36BrN5O4
Molecular Weight562.51 g/mol
Exact Mass561.20
IUPAC Nametert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane
SMILESCC.COc1ccc(Cn2ncc3c(N4CCOC(CNC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1
InChIInChI=1S/C24H30BrN5O4.C2H6/c1-24(2,3)34-23(31)27-11-18-15-29(9-10-33-18)21-19-12-28-30(22(19)26-13-20(21)25)14-16-5-7-17(32-4)8-6-16;1-2/h5-8,12-13,18H,9-11,14-15H2,1-4H3,(H,27,31);1-2H3
InChIKeyBAJSFYAJSMYEMF-UHFFFAOYSA-N
XLogP5.01
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane (CID 143698269) is tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane is CC.COc1ccc(Cn2ncc3c(N4CCOC(CNC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.
What is the InChIKey of tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane?
The InChIKey is BAJSFYAJSMYEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O4.C2H6/c1-24(2,3)34-23(31)27-11-18-15-29(9-10-33-18)21-19-12-28-30(22(19)26-13-20(21)25)14-16-5-7-17(32-4)8-6-16;1-2/h5-8,12-13,18H,9-11,14-15H2,1-4H3,(H,27,31);1-2H3.
What are the key properties of tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane?
tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane has a molecular weight of 562.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane is sourced from PubChem (CID 143698269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).