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

C38H55N5O2Si2 — CID 71128260

IUPAC5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H55N5O2Si2/c1-28-36(33-22-29-13-14-30(21-29)23-33)41-37-34(32-15-16-35(39-24-32)31-11-9-8-10-12-31)25-40-43(37)38(28)42(26-44-17-19-46(2,3)4)27-45-18-20-47(5,6)7/h8-12,15-16,24-25,29-30,33H,13-14,17-23,26-27H2,1-7H3/t29-,30+,33?
InChIKeyIZSXAQDHALXLOE-XYKNMAAKSA-N
MW670.06 g/mol
LogP9.49
Rot. Bonds14

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

5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128260) has the molecular formula C38H55N5O2Si2 and a molecular weight of 670.06 g/mol. Its IUPAC name is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-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-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128260
Molecular FormulaC38H55N5O2Si2
Molecular Weight670.06 g/mol
Exact Mass669.39
IUPAC Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H55N5O2Si2/c1-28-36(33-22-29-13-14-30(21-29)23-33)41-37-34(32-15-16-35(39-24-32)31-11-9-8-10-12-31)25-40-43(37)38(28)42(26-44-17-19-46(2,3)4)27-45-18-20-47(5,6)7/h8-12,15-16,24-25,29-30,33H,13-14,17-23,26-27H2,1-7H3/t29-,30+,33?
InChIKeyIZSXAQDHALXLOE-XYKNMAAKSA-N
XLogP9.49
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 ≤ 59.49
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-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-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-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128260) is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-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-methyl-3-(6-phenyl-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-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IZSXAQDHALXLOE-XYKNMAAKSA-N. The full InChI is InChI=1S/C38H55N5O2Si2/c1-28-36(33-22-29-13-14-30(21-29)23-33)41-37-34(32-15-16-35(39-24-32)31-11-9-8-10-12-31)25-40-43(37)38(28)42(26-44-17-19-46(2,3)4)27-45-18-20-47(5,6)7/h8-12,15-16,24-25,29-30,33H,13-14,17-23,26-27H2,1-7H3/t29-,30+,33?.
What are the key properties of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-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 9.49, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).