tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate

C22H25ClFN5O3 — CID 171608595

IUPACtert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc3c(n2)[C@@](C)(c2cccc(Cl)c2F)CNC3=O)C1
InChIInChI=1S/C22H25ClFN5O3/c1-21(2,3)32-20(31)29-9-12(10-29)27-19-25-8-13-17(28-19)22(4,11-26-18(13)30)14-6-5-7-15(23)16(14)24/h5-8,12H,9-11H2,1-4H3,(H,26,30)(H,25,27,28)/t22-/m1/s1
InChIKeyDQLGJXAMEYHILM-JOCHJYFZSA-N
MW461.93 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate (PubChem CID 171608595) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate
PubChem CID171608595
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Nametert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc3c(n2)[C@@](C)(c2cccc(Cl)c2F)CNC3=O)C1
InChIInChI=1S/C22H25ClFN5O3/c1-21(2,3)32-20(31)29-9-12(10-29)27-19-25-8-13-17(28-19)22(4,11-26-18(13)30)14-6-5-7-15(23)16(14)24/h5-8,12H,9-11H2,1-4H3,(H,26,30)(H,25,27,28)/t22-/m1/s1
InChIKeyDQLGJXAMEYHILM-JOCHJYFZSA-N
XLogP3.35
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
CID 171524578
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-2,3-dihydro-2,7-naphthyridin-1-one
CID 171524579
tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
CID 171524310
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxamide
CID 171524413
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171608503
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl (3aS,6aR)-5-[[5-chloro-4-(4-cyanophenyl)pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175812910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate (CID 171608595) is tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ncc3c(n2)[C@@](C)(c2cccc(Cl)c2F)CNC3=O)C1.
What is the InChIKey of tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is DQLGJXAMEYHILM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-21(2,3)32-20(31)29-9-12(10-29)27-19-25-8-13-17(28-19)22(4,11-26-18(13)30)14-6-5-7-15(23)16(14)24/h5-8,12H,9-11H2,1-4H3,(H,26,30)(H,25,27,28)/t22-/m1/s1.
What are the key properties of tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 461.93 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 171608595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).