methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C27H36ClN5O4Si — CID 23551841

About methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 23551841) has the molecular formula C27H36ClN5O4Si and a molecular weight of 558.16 g/mol. Its IUPAC name is methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 23551841
• Molecular Formula: C27H36ClN5O4Si
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.22
• IUPAC Name: methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COC(=O)NC1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(COCC[Si](C)(C)C)c3n2)CC1
• InChI: InChI=1S/C27H36ClN5O4Si/c1-36-27(35)31-20-11-9-19(10-12-20)30-26-29-16-18-15-22(21-7-5-6-8-23(21)28)25(34)33(24(18)32-26)17-37-13-14-38(2,3)4/h5-8,15-16,19-20H,9-14,17H2,1-4H3,(H,31,35)(H,29,30,32)
• InChIKey: FOWMKYHEZUBKJY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 23551841) is methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is COC(=O)NC1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(COCC[Si](C)(C)C)c3n2)CC1.

What is the InChIKey of methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is FOWMKYHEZUBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O4Si/c1-36-27(35)31-20-11-9-19(10-12-20)30-26-29-16-18-15-22(21-7-5-6-8-23(21)28)25(34)33(24(18)32-26)17-37-13-14-38(2,3)4/h5-8,15-16,19-20H,9-14,17H2,1-4H3,(H,31,35)(H,29,30,32).

What are the key properties of methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 558.16 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 23551841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).