tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate

C37H49F2N5O7S — CID 169313834

IUPACtert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
SMILESC[C@@H](Nc1ncnc2c1cc(C1CCS(=O)(=O)CC1)c(=O)n2CCCOCCCC=O)c1cccc(C(F)(F)CC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C37H49F2N5O7S/c1-25(28-9-7-10-29(19-28)37(38,39)21-26-22-43(23-26)35(47)51-36(2,3)4)42-32-31-20-30(27-11-17-52(48,49)18-12-27)34(46)44(33(31)41-24-40-32)13-8-16-50-15-6-5-14-45/h7,9-10,14,19-20,24-27H,5-6,8,11-13,15-18,21-23H2,1-4H3,(H,40,41,42)/t25-/m1/s1
InChIKeyVGQLLVIVNLYDIP-RUZDIDTESA-N
MW745.89 g/mol
LogP5.99
Rot. Bonds15

About tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate (PubChem CID 169313834) has the molecular formula C37H49F2N5O7S and a molecular weight of 745.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
PubChem CID169313834
Molecular FormulaC37H49F2N5O7S
Molecular Weight745.89 g/mol
Exact Mass745.33
IUPAC Nametert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
SMILESC[C@@H](Nc1ncnc2c1cc(C1CCS(=O)(=O)CC1)c(=O)n2CCCOCCCC=O)c1cccc(C(F)(F)CC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C37H49F2N5O7S/c1-25(28-9-7-10-29(19-28)37(38,39)21-26-22-43(23-26)35(47)51-36(2,3)4)42-32-31-20-30(27-11-17-52(48,49)18-12-27)34(46)44(33(31)41-24-40-32)13-8-16-50-15-6-5-14-45/h7,9-10,14,19-20,24-27H,5-6,8,11-13,15-18,21-23H2,1-4H3,(H,40,41,42)/t25-/m1/s1
InChIKeyVGQLLVIVNLYDIP-RUZDIDTESA-N
XLogP5.99
TPSA149.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
CID 170936216
2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
CID 174192452
2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethanol
CID 164918150
6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium
CID 169313864
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
CID 170308053
4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol
CID 164917238
tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313694
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate (CID 169313834) is tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate is C[C@@H](Nc1ncnc2c1cc(C1CCS(=O)(=O)CC1)c(=O)n2CCCOCCCC=O)c1cccc(C(F)(F)CC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The InChIKey is VGQLLVIVNLYDIP-RUZDIDTESA-N. The full InChI is InChI=1S/C37H49F2N5O7S/c1-25(28-9-7-10-29(19-28)37(38,39)21-26-22-43(23-26)35(47)51-36(2,3)4)42-32-31-20-30(27-11-17-52(48,49)18-12-27)34(46)44(33(31)41-24-40-32)13-8-16-50-15-6-5-14-45/h7,9-10,14,19-20,24-27H,5-6,8,11-13,15-18,21-23H2,1-4H3,(H,40,41,42)/t25-/m1/s1.
What are the key properties of tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate has a molecular weight of 745.89 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate is sourced from PubChem (CID 169313834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).