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

C38H54BrN5O2Si2 — CID 71128352

IUPAC6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1CC2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1C2
InChIInChI=1S/C38H54BrN5O2Si2/c1-27-19-28-20-31(27)22-32(21-28)36-35(39)38(43(25-45-15-17-47(2,3)4)26-46-16-18-48(5,6)7)44-37(42-36)33(24-41-44)30-13-14-34(40-23-30)29-11-9-8-10-12-29/h8-14,23-24,27-28,31-32H,15-22,25-26H2,1-7H3
InChIKeyWYSVFMQWDYCRJX-UHFFFAOYSA-N
MW748.96 g/mol
LogP10.19
Rot. Bonds14

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

6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128352) has the molecular formula C38H54BrN5O2Si2 and a molecular weight of 748.96 g/mol. Its IUPAC name is 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128352
Molecular FormulaC38H54BrN5O2Si2
Molecular Weight748.96 g/mol
Exact Mass747.30
IUPAC Name6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1CC2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1C2
InChIInChI=1S/C38H54BrN5O2Si2/c1-27-19-28-20-31(27)22-32(21-28)36-35(39)38(43(25-45-15-17-47(2,3)4)26-46-16-18-48(5,6)7)44-37(42-36)33(24-41-44)30-13-14-34(40-23-30)29-11-9-8-10-12-29/h8-14,23-24,27-28,31-32H,15-22,25-26H2,1-7H3
InChIKeyWYSVFMQWDYCRJX-UHFFFAOYSA-N
XLogP10.19
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128352) is 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC1CC2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1C2.
What is the InChIKey of 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WYSVFMQWDYCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54BrN5O2Si2/c1-27-19-28-20-31(27)22-32(21-28)36-35(39)38(43(25-45-15-17-47(2,3)4)26-46-16-18-48(5,6)7)44-37(42-36)33(24-41-44)30-13-14-34(40-23-30)29-11-9-8-10-12-29/h8-14,23-24,27-28,31-32H,15-22,25-26H2,1-7H3.
What are the key properties of 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 748.96 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(6-methyl-3-bicyclo[3.2.1]octanyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).