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

C38H56ClFN6O4Si — CID 156678418

About tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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 156678418) has the molecular formula C38H56ClFN6O4Si and a molecular weight of 743.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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: 156678418
• Molecular Formula: C38H56ClFN6O4Si
• Molecular Weight: 743.44 g/mol
• Exact Mass: 742.38
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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(CCC2(CO[Si](C)(C)C(C)(C)C)CC2)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/C38H56ClFN6O4Si/c1-23(2)29-30(26(14-18-41-29)13-15-38(16-17-38)22-49-51(11,12)37(8,9)10)46-33-27(19-28(40)31(39)42-33)32(43-34(46)47)44-20-25(4)45(21-24(44)3)35(48)50-36(5,6)7/h14,18-19,23-25H,13,15-17,20-22H2,1-12H3/t24-,25+/m0/s1
• InChIKey: LZTSHRDQOYADDO-LOSJGSFVSA-N
• XLogP: 8.66
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.44
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678418) is tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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(CCC2(CO[Si](C)(C)C(C)(C)C)CC2)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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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 LZTSHRDQOYADDO-LOSJGSFVSA-N. The full InChI is InChI=1S/C38H56ClFN6O4Si/c1-23(2)29-30(26(14-18-41-29)13-15-38(16-17-38)22-49-51(11,12)37(8,9)10)46-33-27(19-28(40)31(39)42-33)32(43-34(46)47)44-20-25(4)45(21-24(44)3)35(48)50-36(5,6)7/h14,18-19,23-25H,13,15-17,20-22H2,1-12H3/t24-,25+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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 743.44 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-[4-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-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 156678418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).