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

C38H55N5O4SSi2 — CID 71128196

IUPAC5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(S(C)(=O)=O)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C38H55N5O4SSi2/c1-48(44,45)36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-46-17-19-49(2,3)4)27-47-18-20-50(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3/t28-,29+,32?
InChIKeyYQJSZIZNMQEKDO-LSICZBSXSA-N
MW734.13 g/mol
LogP8.59
Rot. Bonds15

About 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128196) has the molecular formula C38H55N5O4SSi2 and a molecular weight of 734.13 g/mol. Its IUPAC name is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71128196
Molecular FormulaC38H55N5O4SSi2
Molecular Weight734.13 g/mol
Exact Mass733.35
IUPAC Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(S(C)(=O)=O)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C38H55N5O4SSi2/c1-48(44,45)36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-46-17-19-49(2,3)4)27-47-18-20-50(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3/t28-,29+,32?
InChIKeyYQJSZIZNMQEKDO-LSICZBSXSA-N
XLogP8.59
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.13
LogP ≤ 58.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128196) is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(S(C)(=O)=O)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YQJSZIZNMQEKDO-LSICZBSXSA-N. The full InChI is InChI=1S/C38H55N5O4SSi2/c1-48(44,45)36-35(32-22-28-13-14-29(21-28)23-32)41-37-33(31-15-16-34(39-24-31)30-11-9-8-10-12-30)25-40-43(37)38(36)42(26-46-17-19-49(2,3)4)27-47-18-20-50(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,1-7H3/t28-,29+,32?.
What are the key properties of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methylsulfonyl-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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 734.13 g/mol, XLogP of 8.59, 15 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-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).