tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate

C23H25Br2N5O5S — CID 169232556

IUPACtert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCc1c(Br)cc(Br)c2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C23H25Br2N5O5S/c1-12-14(24)10-15(25)18-17(12)30(22(32)35-23(2,3)4)8-7-29(18)16-9-13-11-26-21(36(6,33)34)27-19(13)28(5)20(16)31/h9-11H,7-8H2,1-6H3
InChIKeyGMAHELNMOFSUFK-UHFFFAOYSA-N
MW643.36 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 169232556) has the molecular formula C23H25Br2N5O5S and a molecular weight of 643.36 g/mol. Its IUPAC name is tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID169232556
Molecular FormulaC23H25Br2N5O5S
Molecular Weight643.36 g/mol
Exact Mass640.99
IUPAC Nametert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCc1c(Br)cc(Br)c2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C23H25Br2N5O5S/c1-12-14(24)10-15(25)18-17(12)30(22(32)35-23(2,3)4)8-7-29(18)16-9-13-11-26-21(36(6,33)34)27-19(13)28(5)20(16)31/h9-11H,7-8H2,1-6H3
InChIKeyGMAHELNMOFSUFK-UHFFFAOYSA-N
XLogP4.46
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 169232625
6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169232722
tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232554
tert-butyl 8-methyl-4-[8-methyl-2-[(2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232684
6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 58395568
tert-butyl 7-bromo-8-methyl-4-methylidene-2,3-dihydro-1,5-naphthyridine-1-carboxylate
CID 146463990
tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 138622728
6-[3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169188378
benzyl 8-methyl-4-[8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232798
benzyl 8-methyl-4-[2-methylsulfonyl-7-oxo-8-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 177218478
tert-butyl 4-[8-(3-hydroxy-3-methylcyclobutyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;ethane
CID 169232492
6-(4-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 169232556) is tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate is Cc1c(Br)cc(Br)c2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O.
What is the InChIKey of tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GMAHELNMOFSUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N5O5S/c1-12-14(24)10-15(25)18-17(12)30(22(32)35-23(2,3)4)8-7-29(18)16-9-13-11-26-21(36(6,33)34)27-19(13)28(5)20(16)31/h9-11H,7-8H2,1-6H3.
What are the key properties of tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 643.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 169232556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).