4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde

C28H46N4O2Si — CID 167609326

About 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde

4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde (PubChem CID 167609326) has the molecular formula C28H46N4O2Si and a molecular weight of 498.79 g/mol. Its IUPAC name is 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde
• PubChem CID: 167609326
• Molecular Formula: C28H46N4O2Si
• Molecular Weight: 498.79 g/mol
• Exact Mass: 498.34
• IUPAC Name: 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde
• SMILES: CCCNc1ncc2c(C3CCC(C=O)CC3)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C28H46N4O2Si/c1-7-16-29-27-30-17-24-25(21-10-8-20(19-33)9-11-21)18-32(26(24)31-27)22-12-14-23(15-13-22)34-35(5,6)28(2,3)4/h17-23H,7-16H2,1-6H3,(H,29,30,31)
• InChIKey: XONRCTXHPMDXKZ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.79
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?

The IUPAC name of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde (CID 167609326) is 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde.

What is the SMILES notation for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?

The canonical SMILES for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde is CCCNc1ncc2c(C3CCC(C=O)CC3)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1.

What is the InChIKey of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?

The InChIKey is XONRCTXHPMDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O2Si/c1-7-16-29-27-30-17-24-25(21-10-8-20(19-33)9-11-21)18-32(26(24)31-27)22-12-14-23(15-13-22)34-35(5,6)28(2,3)4/h17-23H,7-16H2,1-6H3,(H,29,30,31).

What are the key properties of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?

4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde has a molecular weight of 498.79 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 167609326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).