3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide

C28H33ClN8O4Si — CID 76550491

About 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide

3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide (PubChem CID 76550491) has the molecular formula C28H33ClN8O4Si and a molecular weight of 609.16 g/mol. Its IUPAC name is 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
• PubChem CID: 76550491
• Molecular Formula: C28H33ClN8O4Si
• Molecular Weight: 609.16 g/mol
• Exact Mass: 608.21
• IUPAC Name: 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
• SMILES: CC(CO[Si](C)(C)C(C)(C)C)OCC(Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1
• InChI: InChI=1S/C28H33ClN8O4Si/c1-18(15-40-42(5,6)28(2,3)4)39-16-22(26(38)36-23-10-9-19(12-30)13-32-23)41-27-20-14-35-37(24(20)33-17-34-27)25-21(29)8-7-11-31-25/h7-11,13-14,17-18,22H,15-16H2,1-6H3,(H,32,36,38)
• InChIKey: ZKKJRRUAXJJAIQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 149.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.16
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?

The IUPAC name of 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide (CID 76550491) is 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide.

What is the SMILES notation for 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?

The canonical SMILES for 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide is CC(CO[Si](C)(C)C(C)(C)C)OCC(Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1.

What is the InChIKey of 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?

The InChIKey is ZKKJRRUAXJJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O4Si/c1-18(15-40-42(5,6)28(2,3)4)39-16-22(26(38)36-23-10-9-19(12-30)13-32-23)41-27-20-14-35-37(24(20)33-17-34-27)25-21(29)8-7-11-31-25/h7-11,13-14,17-18,22H,15-16H2,1-6H3,(H,32,36,38).

What are the key properties of 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?

3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide has a molecular weight of 609.16 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide is sourced from PubChem (CID 76550491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).