5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C38H54FN5O3Si2 — CID 71128150

IUPAC5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1F
InChIInChI=1S/C38H54FN5O3Si2/c1-45-36-13-11-29(21-33(36)39)34-12-10-30(23-40-34)32-24-41-44-37(22-35(42-38(32)44)31-19-27-8-9-28(18-27)20-31)43(25-46-14-16-48(2,3)4)26-47-15-17-49(5,6)7/h10-13,21-24,27-28,31H,8-9,14-20,25-26H2,1-7H3/t27-,28+,31?
InChIKeyLDFXFBGXPKKIAJ-SWRQNJEFSA-N
MW704.05 g/mol
LogP9.33
Rot. Bonds15

About 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128150) has the molecular formula C38H54FN5O3Si2 and a molecular weight of 704.05 g/mol. Its IUPAC name is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128150
Molecular FormulaC38H54FN5O3Si2
Molecular Weight704.05 g/mol
Exact Mass703.37
IUPAC Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1F
InChIInChI=1S/C38H54FN5O3Si2/c1-45-36-13-11-29(21-33(36)39)34-12-10-30(23-40-34)32-24-41-44-37(22-35(42-38(32)44)31-19-27-8-9-28(18-27)20-31)43(25-46-14-16-48(2,3)4)26-47-15-17-49(5,6)7/h10-13,21-24,27-28,31H,8-9,14-20,25-26H2,1-7H3/t27-,28+,31?
InChIKeyLDFXFBGXPKKIAJ-SWRQNJEFSA-N
XLogP9.33
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.05
LogP ≤ 59.33
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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128150) is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5C[C@H]6CC[C@@H](C5)C6)nc34)cn2)cc1F.
What is the InChIKey of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LDFXFBGXPKKIAJ-SWRQNJEFSA-N. The full InChI is InChI=1S/C38H54FN5O3Si2/c1-45-36-13-11-29(21-33(36)39)34-12-10-30(23-40-34)32-24-41-44-37(22-35(42-38(32)44)31-19-27-8-9-28(18-27)20-31)43(25-46-14-16-48(2,3)4)26-47-15-17-49(5,6)7/h10-13,21-24,27-28,31H,8-9,14-20,25-26H2,1-7H3/t27-,28+,31?.
What are the key properties of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 704.05 g/mol, XLogP of 9.33, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).