6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C31H46BrN7O4SSi2 — CID 70217083

IUPAC6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C31H46BrN7O4SSi2/c1-45(2,3)18-14-42-23-37(24-43-15-19-46(4,5)6)31-28(32)30(36-12-16-44(40,41)17-13-36)35-29-27(21-34-39(29)31)25-20-33-38(22-25)26-10-8-7-9-11-26/h7-11,20-22H,12-19,23-24H2,1-6H3
InChIKeyZQKOHAREYAACCT-UHFFFAOYSA-N
MW748.90 g/mol
LogP6.01
Rot. Bonds14

About 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70217083) has the molecular formula C31H46BrN7O4SSi2 and a molecular weight of 748.90 g/mol. Its IUPAC name is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70217083
Molecular FormulaC31H46BrN7O4SSi2
Molecular Weight748.90 g/mol
Exact Mass747.21
IUPAC Name6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C31H46BrN7O4SSi2/c1-45(2,3)18-14-42-23-37(24-43-15-19-46(4,5)6)31-28(32)30(36-12-16-44(40,41)17-13-36)35-29-27(21-34-39(29)31)25-20-33-38(22-25)26-10-8-7-9-11-26/h7-11,20-22H,12-19,23-24H2,1-6H3
InChIKeyZQKOHAREYAACCT-UHFFFAOYSA-N
XLogP6.01
TPSA107.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine 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 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 70217083) is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12.
What is the InChIKey of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZQKOHAREYAACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46BrN7O4SSi2/c1-45(2,3)18-14-42-23-37(24-43-15-19-46(4,5)6)31-28(32)30(36-12-16-44(40,41)17-13-36)35-29-27(21-34-39(29)31)25-20-33-38(22-25)26-10-8-7-9-11-26/h7-11,20-22H,12-19,23-24H2,1-6H3.
What are the key properties of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 748.90 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrazol-4-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70217083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).