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

C31H43Cl2FN6O5Si — CID 156678339

IUPACtert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(Cl)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43Cl2FN6O5Si/c1-18-17-39(29(42)45-30(3,4)5)19(2)16-38(18)26-20-15-21(34)24(32)36-27(20)40(28(41)37-26)23-22(11-12-35-25(23)33)43-13-14-44-46(9,10)31(6,7)8/h11-12,15,18-19H,13-14,16-17H2,1-10H3/t18-,19+/m0/s1
InChIKeyHWQDFPPHPJDXKG-RBUKOAKNSA-N
MW697.71 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-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-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678339) has the molecular formula C31H43Cl2FN6O5Si and a molecular weight of 697.71 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678339
Molecular FormulaC31H43Cl2FN6O5Si
Molecular Weight697.71 g/mol
Exact Mass696.24
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(Cl)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43Cl2FN6O5Si/c1-18-17-39(29(42)45-30(3,4)5)19(2)16-38(18)26-20-15-21(34)24(32)36-27(20)40(28(41)37-26)23-22(11-12-35-25(23)33)43-13-14-44-46(9,10)31(6,7)8/h11-12,15,18-19H,13-14,16-17H2,1-10H3/t18-,19+/m0/s1
InChIKeyHWQDFPPHPJDXKG-RBUKOAKNSA-N
XLogP6.86
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-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-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678339) is tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-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-chloro-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-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n(-c3c(OCCO[Si](C)(C)C(C)(C)C)ccnc3Cl)c3nc(Cl)c(F)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is HWQDFPPHPJDXKG-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H43Cl2FN6O5Si/c1-18-17-39(29(42)45-30(3,4)5)19(2)16-38(18)26-20-15-21(34)24(32)36-27(20)40(28(41)37-26)23-22(11-12-35-25(23)33)43-13-14-44-46(9,10)31(6,7)8/h11-12,15,18-19H,13-14,16-17H2,1-10H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-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-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 697.71 g/mol, XLogP of 6.86, 7 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-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).