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

C48H66F2N8O5Si — CID 156678365

IUPACtert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(CCCCO[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(-c3c(F)ccc4cnn(C5CCCCO5)c34)nc21
InChIInChI=1S/C48H66F2N8O5Si/c1-29(2)39-42(32(21-22-51-39)17-13-16-24-62-64(11,12)48(8,9)10)57-44-34(43(54-45(57)59)55-27-31(4)56(28-30(55)3)46(60)63-47(5,6)7)25-36(50)40(53-44)38-35(49)20-19-33-26-52-58(41(33)38)37-18-14-15-23-61-37/h19-22,25-26,29-31,37H,13-18,23-24,27-28H2,1-12H3/t30-,31+,37?/m0/s1
InChIKeyUAPNHHUTALBDQM-IRZVIENTSA-N
MW901.19 g/mol
LogP10.47
Rot. Bonds11

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

tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156678365) has the molecular formula C48H66F2N8O5Si and a molecular weight of 901.19 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156678365
Molecular FormulaC48H66F2N8O5Si
Molecular Weight901.19 g/mol
Exact Mass900.49
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nccc(CCCCO[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(-c3c(F)ccc4cnn(C5CCCCO5)c34)nc21
InChIInChI=1S/C48H66F2N8O5Si/c1-29(2)39-42(32(21-22-51-39)17-13-16-24-62-64(11,12)48(8,9)10)57-44-34(43(54-45(57)59)55-27-31(4)56(28-30(55)3)46(60)63-47(5,6)7)25-36(50)40(53-44)38-35(49)20-19-33-26-52-58(41(33)38)37-18-14-15-23-61-37/h19-22,25-26,29-31,37H,13-18,23-24,27-28H2,1-12H3/t30-,31+,37?/m0/s1
InChIKeyUAPNHHUTALBDQM-IRZVIENTSA-N
XLogP10.47
TPSA129.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.19
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156678365) is tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-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-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1nccc(CCCCO[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(-c3c(F)ccc4cnn(C5CCCCO5)c34)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UAPNHHUTALBDQM-IRZVIENTSA-N. The full InChI is InChI=1S/C48H66F2N8O5Si/c1-29(2)39-42(32(21-22-51-39)17-13-16-24-62-64(11,12)48(8,9)10)57-44-34(43(54-45(57)59)55-27-31(4)56(28-30(55)3)46(60)63-47(5,6)7)25-36(50)40(53-44)38-35(49)20-19-33-26-52-58(41(33)38)37-18-14-15-23-61-37/h19-22,25-26,29-31,37H,13-18,23-24,27-28H2,1-12H3/t30-,31+,37?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 901.19 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-[6-fluoro-1-(oxan-2-yl)indazol-7-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156678365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).