2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

C30H35ClN6O4Si — CID 142709225

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (PubChem CID 142709225) has the molecular formula C30H35ClN6O4Si and a molecular weight of 607.19 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 142709225
• Molecular Formula: C30H35ClN6O4Si
• Molecular Weight: 607.19 g/mol
• Exact Mass: 606.22
• IUPAC Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
• SMILES: C=C(CO[Si](C)(C)C(C)(C)C)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
• InChI: InChI=1S/C30H35ClN6O4Si/c1-20(17-40-42(5,6)30(2,3)4)29(38)34-15-23-14-27(41-37-23)24-16-32-19-35-28(24)36-21-10-11-26(25(31)13-21)39-18-22-9-7-8-12-33-22/h7-14,16,19H,1,15,17-18H2,2-6H3,(H,34,38)(H,32,35,36)
• InChIKey: SAPFILXGZLADQI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.19
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (CID 142709225) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is C=C(CO[Si](C)(C)C(C)(C)C)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.

What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?

The InChIKey is SAPFILXGZLADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O4Si/c1-20(17-40-42(5,6)30(2,3)4)29(38)34-15-23-14-27(41-37-23)24-16-32-19-35-28(24)36-21-10-11-26(25(31)13-21)39-18-22-9-7-8-12-33-22/h7-14,16,19H,1,15,17-18H2,2-6H3,(H,34,38)(H,32,35,36).

What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide has a molecular weight of 607.19 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 142709225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).