3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C36H57Br2ClN10O6Si2 — CID 167676837

IUPAC3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCn1c(Cl)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C24H39BrN6O4Si.C12H18BrClN4O2Si/c1-24(2,3)35-23(33)29-13-16-9-8-10-17(14-29)31(16)22-26-20-18(21(32)28(22)4)19(25)27-30(20)15-34-11-12-36(5,6)7;1-17-11(19)8-9(13)16-18(10(8)15-12(17)14)7-20-5-6-21(2,3)4/h16-17H,8-15H2,1-7H3;5-7H2,1-4H3
InChIKeyUYDLGRZKTIICNN-UHFFFAOYSA-N
MW977.35 g/mol
LogP7.04
Rot. Bonds11

About 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 167676837) has the molecular formula C36H57Br2ClN10O6Si2 and a molecular weight of 977.35 g/mol. Its IUPAC name is 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID167676837
Molecular FormulaC36H57Br2ClN10O6Si2
Molecular Weight977.35 g/mol
Exact Mass974.21
IUPAC Name3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCn1c(Cl)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C24H39BrN6O4Si.C12H18BrClN4O2Si/c1-24(2,3)35-23(33)29-13-16-9-8-10-17(14-29)31(16)22-26-20-18(21(32)28(22)4)19(25)27-30(20)15-34-11-12-36(5,6)7;1-17-11(19)8-9(13)16-18(10(8)15-12(17)14)7-20-5-6-21(2,3)4/h16-17H,8-15H2,1-7H3;5-7H2,1-4H3
InChIKeyUYDLGRZKTIICNN-UHFFFAOYSA-N
XLogP7.04
TPSA156.66 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 167676837) is 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is Cn1c(Cl)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is UYDLGRZKTIICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN6O4Si.C12H18BrClN4O2Si/c1-24(2,3)35-23(33)29-13-16-9-8-10-17(14-29)31(16)22-26-20-18(21(32)28(22)4)19(25)27-30(20)15-34-11-12-36(5,6)7;1-17-11(19)8-9(13)16-18(10(8)15-12(17)14)7-20-5-6-21(2,3)4/h16-17H,8-15H2,1-7H3;5-7H2,1-4H3.
What are the key properties of 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 977.35 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-one;tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 167676837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).