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

C35H52BrN7O2Si2 — CID 71128189

IUPAC5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)n1
InChIInChI=1S/C35H52BrN7O2Si2/c1-41-13-12-31(40-41)30-11-10-27(21-37-30)29-22-38-43-34(29)39-33(28-19-25-8-9-26(18-25)20-28)32(36)35(43)42(23-44-14-16-46(2,3)4)24-45-15-17-47(5,6)7/h10-13,21-22,25-26,28H,8-9,14-20,23-24H2,1-7H3/t25-,26+,28?
InChIKeyQVTJQRUPRJUZAS-XFAILSGYSA-N
MW738.92 g/mol
LogP8.68
Rot. Bonds14

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

5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128189) has the molecular formula C35H52BrN7O2Si2 and a molecular weight of 738.92 g/mol. Its IUPAC name is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128189
Molecular FormulaC35H52BrN7O2Si2
Molecular Weight738.92 g/mol
Exact Mass737.29
IUPAC Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)n1
InChIInChI=1S/C35H52BrN7O2Si2/c1-41-13-12-31(40-41)30-11-10-27(21-37-30)29-22-38-43-34(29)39-33(28-19-25-8-9-26(18-25)20-28)32(36)35(43)42(23-44-14-16-46(2,3)4)24-45-15-17-47(5,6)7/h10-13,21-22,25-26,28H,8-9,14-20,23-24H2,1-7H3/t25-,26+,28?
InChIKeyQVTJQRUPRJUZAS-XFAILSGYSA-N
XLogP8.68
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-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 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128189) is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)n1.
What is the InChIKey of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QVTJQRUPRJUZAS-XFAILSGYSA-N. The full InChI is InChI=1S/C35H52BrN7O2Si2/c1-41-13-12-31(40-41)30-11-10-27(21-37-30)29-22-38-43-34(29)39-33(28-19-25-8-9-26(18-25)20-28)32(36)35(43)42(23-44-14-16-46(2,3)4)24-45-15-17-47(5,6)7/h10-13,21-22,25-26,28H,8-9,14-20,23-24H2,1-7H3/t25-,26+,28?.
What are the key properties of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 738.92 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).