tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

C37H44F2N6O3 — CID 168724631

IUPACtert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILES[2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1F)c(N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C
InChIInChI=1S/C37H44F2N6O3/c1-11-24-13-12-14-27(38)29(24)31-28(39)17-26-33(41-31)45(32-25(20(2)3)15-16-40-30(32)21(4)5)35(46)42-34(26)44-22(6)18-43(19-23(44)7)36(47)48-37(8,9)10/h11-17,20-23H,1,18-19H2,2-10H3/t22-,23-/m0/s1/i1D2
InChIKeyWAVYLKLBSWWYCE-OLAASXQQSA-N
MW660.81 g/mol
LogP7.84
Rot. Bonds6

About tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 168724631) has the molecular formula C37H44F2N6O3 and a molecular weight of 660.81 g/mol. Its IUPAC name is tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID168724631
Molecular FormulaC37H44F2N6O3
Molecular Weight660.81 g/mol
Exact Mass660.36
IUPAC Nametert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILES[2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1F)c(N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C
InChIInChI=1S/C37H44F2N6O3/c1-11-24-13-12-14-27(38)29(24)31-28(39)17-26-33(41-31)45(32-25(20(2)3)15-16-40-30(32)21(4)5)35(46)42-34(26)44-22(6)18-43(19-23(44)7)36(47)48-37(8,9)10/h11-17,20-23H,1,18-19H2,2-10H3/t22-,23-/m0/s1/i1D2
InChIKeyWAVYLKLBSWWYCE-OLAASXQQSA-N
XLogP7.84
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-6-fluoro-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 168724601
7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724555
tert-butyl (3S)-4-[7-[2-(2,2-dideuterioethenyl)phenyl]-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724740
tert-butyl (3S)-4-[6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724694
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724798
tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 164523536
tert-butyl 8-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164523583
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-fluoro-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724849
tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164523560
tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 168724582
CID 174074595
CID 174074595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 168724631) is tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is [2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1F)c(N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ccnc1C(C)C.
What is the InChIKey of tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WAVYLKLBSWWYCE-OLAASXQQSA-N. The full InChI is InChI=1S/C37H44F2N6O3/c1-11-24-13-12-14-27(38)29(24)31-28(39)17-26-33(41-31)45(32-25(20(2)3)15-16-40-30(32)21(4)5)35(46)42-34(26)44-22(6)18-43(19-23(44)7)36(47)48-37(8,9)10/h11-17,20-23H,1,18-19H2,2-10H3/t22-,23-/m0/s1/i1D2.
What are the key properties of tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 660.81 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-4-[7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168724631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).