tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C34H50ClFN6O5Si — CID 156678358

About tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678358) has the molecular formula C34H50ClFN6O5Si and a molecular weight of 705.35 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 156678358
• Molecular Formula: C34H50ClFN6O5Si
• Molecular Weight: 705.35 g/mol
• Exact Mass: 704.33
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)c1nccc(OCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C34H50ClFN6O5Si/c1-20(2)26-27(25(13-14-37-26)45-15-16-46-48(11,12)34(8,9)10)42-30-23(17-24(36)28(35)38-30)29(39-31(42)43)40-18-22(4)41(19-21(40)3)32(44)47-33(5,6)7/h13-14,17,20-22H,15-16,18-19H2,1-12H3/t21-,22+/m0/s1
• InChIKey: QDSOXVJIBVCCSM-FCHUYYIVSA-N
• XLogP: 7.33
• TPSA: 111.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.35
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678358) is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1nccc(OCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is QDSOXVJIBVCCSM-FCHUYYIVSA-N. The full InChI is InChI=1S/C34H50ClFN6O5Si/c1-20(2)26-27(25(13-14-37-26)45-15-16-46-48(11,12)34(8,9)10)42-30-23(17-24(36)28(35)38-30)29(39-31(42)43)40-18-22(4)41(19-21(40)3)32(44)47-33(5,6)7/h13-14,17,20-22H,15-16,18-19H2,1-12H3/t21-,22+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 705.35 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).