5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C38H55N5O2SSi2 — CID 71128191

IUPAC5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1c(C2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H55N5O2SSi2/c1-46-36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3
InChIKeyJPDUYYWIIIWTCA-UHFFFAOYSA-N
MW702.13 g/mol
LogP9.90
Rot. Bonds15

About 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128191) has the molecular formula C38H55N5O2SSi2 and a molecular weight of 702.13 g/mol. Its IUPAC name is 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128191
Molecular FormulaC38H55N5O2SSi2
Molecular Weight702.13 g/mol
Exact Mass701.36
IUPAC Name5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1c(C2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H55N5O2SSi2/c1-46-36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3
InChIKeyJPDUYYWIIIWTCA-UHFFFAOYSA-N
XLogP9.90
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.13
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-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 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128191) is 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CSc1c(C2CC3CCC(C3)C2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JPDUYYWIIIWTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O2SSi2/c1-46-36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3.
What are the key properties of 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 702.13 g/mol, XLogP of 9.90, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bicyclo[3.2.1]octanyl)-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).