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

C38H55N5O2Si2 — CID 71128351

IUPAC5-(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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1C2
InChIInChI=1S/C38H55N5O2Si2/c1-28-19-29-20-32(28)22-33(21-29)36-23-37(42(26-44-15-17-46(2,3)4)27-45-16-18-47(5,6)7)43-38(41-36)34(25-40-43)31-13-14-35(39-24-31)30-11-9-8-10-12-30/h8-14,23-25,28-29,32-33H,15-22,26-27H2,1-7H3
InChIKeyHCMFXAUTVQPSNW-UHFFFAOYSA-N
MW670.06 g/mol
LogP9.43
Rot. Bonds14

About 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

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 71128351) has the molecular formula C38H55N5O2Si2 and a molecular weight of 670.06 g/mol. Its IUPAC name is 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 Name5-(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 CID71128351
Molecular FormulaC38H55N5O2Si2
Molecular Weight670.06 g/mol
Exact Mass669.39
IUPAC Name5-(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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1C2
InChIInChI=1S/C38H55N5O2Si2/c1-28-19-29-20-32(28)22-33(21-29)36-23-37(42(26-44-15-17-46(2,3)4)27-45-16-18-47(5,6)7)43-38(41-36)34(25-40-43)31-13-14-35(39-24-31)30-11-9-8-10-12-30/h8-14,23-25,28-29,32-33H,15-22,26-27H2,1-7H3
InChIKeyHCMFXAUTVQPSNW-UHFFFAOYSA-N
XLogP9.43
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 59.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 71128351) is 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 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 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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1C2.
What is the InChIKey of 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 HCMFXAUTVQPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O2Si2/c1-28-19-29-20-32(28)22-33(21-29)36-23-37(42(26-44-15-17-46(2,3)4)27-45-16-18-47(5,6)7)43-38(41-36)34(25-40-43)31-13-14-35(39-24-31)30-11-9-8-10-12-30/h8-14,23-25,28-29,32-33H,15-22,26-27H2,1-7H3.
What are the key properties of 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?
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 670.06 g/mol, XLogP of 9.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 71128351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).