N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide

C24H32F3N5O4SSi — CID 155656243

About N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide

N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide (PubChem CID 155656243) has the molecular formula C24H32F3N5O4SSi and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide
• PubChem CID: 155656243
• Molecular Formula: C24H32F3N5O4SSi
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.19
• IUPAC Name: N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide
• SMILES: Cc1c(Nc2c(F)cnc(N(COCC[Si](C)(C)C)S(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12
• InChI: InChI=1S/C24H32F3N5O4SSi/c1-16-18(7-8-19-20(16)24(33)31(2)14-29-19)30-22-17(26)13-28-23(21(22)27)32(37(34,35)11-6-9-25)15-36-10-12-38(3,4)5/h7-8,13-14H,6,9-12,15H2,1-5H3,(H,28,30)
• InChIKey: YFLDBPMFRPICMT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide?

The IUPAC name of N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide (CID 155656243) is N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide.

What is the SMILES notation for N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide?

The canonical SMILES for N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide is Cc1c(Nc2c(F)cnc(N(COCC[Si](C)(C)C)S(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12.

What is the InChIKey of N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide?

The InChIKey is YFLDBPMFRPICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O4SSi/c1-16-18(7-8-19-20(16)24(33)31(2)14-29-19)30-22-17(26)13-28-23(21(22)27)32(37(34,35)11-6-9-25)15-36-10-12-38(3,4)5/h7-8,13-14H,6,9-12,15H2,1-5H3,(H,28,30).

What are the key properties of N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide?

N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide has a molecular weight of 571.70 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide is sourced from PubChem (CID 155656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).