5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine

C35H41BrN8O3Si — CID 172523054

IUPAC5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N=[N+]=[N-])nc2cn(Cc3c(OC)cc(Br)cc3OC)nc12
InChIInChI=1S/C35H41BrN8O3Si/c1-7-14-25(23-47-48(35(2,3)4,26-15-10-8-11-16-26)27-17-12-9-13-18-27)38-33-32-29(39-34(40-33)41-43-37)22-44(42-32)21-28-30(45-5)19-24(36)20-31(28)46-6/h8-13,15-20,22,25H,7,14,21,23H2,1-6H3,(H,38,39,40)/t25-/m0/s1
InChIKeyXOEHOOYEKBOKBI-VWLOTQADSA-N
MW729.76 g/mol
LogP7.75
Rot. Bonds14

About 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine

5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 172523054) has the molecular formula C35H41BrN8O3Si and a molecular weight of 729.76 g/mol. Its IUPAC name is 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID172523054
Molecular FormulaC35H41BrN8O3Si
Molecular Weight729.76 g/mol
Exact Mass728.23
IUPAC Name5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N=[N+]=[N-])nc2cn(Cc3c(OC)cc(Br)cc3OC)nc12
InChIInChI=1S/C35H41BrN8O3Si/c1-7-14-25(23-47-48(35(2,3)4,26-15-10-8-11-16-26)27-17-12-9-13-18-27)38-33-32-29(39-34(40-33)41-43-37)22-44(42-32)21-28-30(45-5)19-24(36)20-31(28)46-6/h8-13,15-20,22,25H,7,14,21,23H2,1-6H3,(H,38,39,40)/t25-/m0/s1
InChIKeyXOEHOOYEKBOKBI-VWLOTQADSA-N
XLogP7.75
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine (CID 172523054) is 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine is CCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N=[N+]=[N-])nc2cn(Cc3c(OC)cc(Br)cc3OC)nc12.
What is the InChIKey of 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is XOEHOOYEKBOKBI-VWLOTQADSA-N. The full InChI is InChI=1S/C35H41BrN8O3Si/c1-7-14-25(23-47-48(35(2,3)4,26-15-10-8-11-16-26)27-17-12-9-13-18-27)38-33-32-29(39-34(40-33)41-43-37)22-44(42-32)21-28-30(45-5)19-24(36)20-31(28)46-6/h8-13,15-20,22,25H,7,14,21,23H2,1-6H3,(H,38,39,40)/t25-/m0/s1.
What are the key properties of 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine?
5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 729.76 g/mol, XLogP of 7.75, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-[(4-bromo-2,6-dimethoxyphenyl)methyl]-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 172523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).