N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine

C28H37N11OSSi — CID 66598046

About N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine

N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine (PubChem CID 66598046) has the molecular formula C28H37N11OSSi and a molecular weight of 603.83 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine
• PubChem CID: 66598046
• Molecular Formula: C28H37N11OSSi
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.27
• IUPAC Name: N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5cnc(Nc6ncn[nH]6)nc5)CC4)c3)ncnc21
• InChI: InChI=1S/C28H37N11OSSi/c1-42(2,3)11-10-40-19-38-9-8-24-25(31-17-32-26(24)38)21-12-35-39(15-21)22-6-4-20(5-7-22)16-41-23-13-29-27(30-14-23)36-28-33-18-34-37-28/h8-9,12-15,17-18,20,22H,4-7,10-11,16,19H2,1-3H3,(H2,29,30,33,34,36,37)
• InChIKey: CMCUNHQEDZYDMM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 137.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine?

The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine (CID 66598046) is N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine.

What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine?

The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5cnc(Nc6ncn[nH]6)nc5)CC4)c3)ncnc21.

What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine?

The InChIKey is CMCUNHQEDZYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N11OSSi/c1-42(2,3)11-10-40-19-38-9-8-24-25(31-17-32-26(24)38)21-12-35-39(15-21)22-6-4-20(5-7-22)16-41-23-13-29-27(30-14-23)36-28-33-18-34-37-28/h8-9,12-15,17-18,20,22H,4-7,10-11,16,19H2,1-3H3,(H2,29,30,33,34,36,37).

What are the key properties of N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine?

N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine has a molecular weight of 603.83 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-1,2,4-triazol-5-yl)-5-[[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methylsulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 66598046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).