1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea

C31H41N11O4Si — CID 67295337

IUPAC1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncnn4COCC[Si](C)(C)C)nc23)cn1
InChIInChI=1S/C31H41N11O4Si/c1-18(43)25-26(39-28-23(15-36-42(28)27(25)32)19-6-9-24(34-14-19)38-31(45)33-2)20-12-21-7-8-22(13-20)41(21)30(44)29-35-16-37-40(29)17-46-10-11-47(3,4)5/h6,9,14-16,20-22H,7-8,10-13,17,32H2,1-5H3,(H2,33,34,38,45)/t20?,21-,22+
InChIKeyMSZPUBUISJCEHT-FRIKZZABSA-N
MW659.83 g/mol
LogP3.78
Rot. Bonds10

About 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea

1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea (PubChem CID 67295337) has the molecular formula C31H41N11O4Si and a molecular weight of 659.83 g/mol. Its IUPAC name is 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea
PubChem CID67295337
Molecular FormulaC31H41N11O4Si
Molecular Weight659.83 g/mol
Exact Mass659.31
IUPAC Name1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncnn4COCC[Si](C)(C)C)nc23)cn1
InChIInChI=1S/C31H41N11O4Si/c1-18(43)25-26(39-28-23(15-36-42(28)27(25)32)19-6-9-24(34-14-19)38-31(45)33-2)20-12-21-7-8-22(13-20)41(21)30(44)29-35-16-37-40(29)17-46-10-11-47(3,4)5/h6,9,14-16,20-22H,7-8,10-13,17,32H2,1-5H3,(H2,33,34,38,45)/t20?,21-,22+
InChIKeyMSZPUBUISJCEHT-FRIKZZABSA-N
XLogP3.78
TPSA187.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea (CID 67295337) is 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncnn4COCC[Si](C)(C)C)nc23)cn1.
What is the InChIKey of 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is MSZPUBUISJCEHT-FRIKZZABSA-N. The full InChI is InChI=1S/C31H41N11O4Si/c1-18(43)25-26(39-28-23(15-36-42(28)27(25)32)19-6-9-24(34-14-19)38-31(45)33-2)20-12-21-7-8-22(13-20)41(21)30(44)29-35-16-37-40(29)17-46-10-11-47(3,4)5/h6,9,14-16,20-22H,7-8,10-13,17,32H2,1-5H3,(H2,33,34,38,45)/t20?,21-,22+.
What are the key properties of 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea?
1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 659.83 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 67295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).