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

C23H27N5O3S — CID 169232625

IUPACtert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCSc1ncc2cc(N3CCN(C(=O)OC(C)(C)C)c4c(C)cccc43)c(=O)n(C)c2n1
InChIInChI=1S/C23H27N5O3S/c1-14-8-7-9-16-18(14)28(22(30)31-23(2,3)4)11-10-27(16)17-12-15-13-24-21(32-6)25-19(15)26(5)20(17)29/h7-9,12-13H,10-11H2,1-6H3
InChIKeyLOECZMLIICKMOU-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.25
Rot. Bonds2

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

tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 169232625) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID169232625
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nametert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCSc1ncc2cc(N3CCN(C(=O)OC(C)(C)C)c4c(C)cccc43)c(=O)n(C)c2n1
InChIInChI=1S/C23H27N5O3S/c1-14-8-7-9-16-18(14)28(22(30)31-23(2,3)4)11-10-27(16)17-12-15-13-24-21(32-6)25-19(15)26(5)20(17)29/h7-9,12-13H,10-11H2,1-6H3
InChIKeyLOECZMLIICKMOU-UHFFFAOYSA-N
XLogP4.25
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
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 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
tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
CID 169232596
tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
CID 177005311
4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 170163242
tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 177005316
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 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561
6-(difluoromethoxymethyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 177155768
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 169232625) is tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate is CSc1ncc2cc(N3CCN(C(=O)OC(C)(C)C)c4c(C)cccc43)c(=O)n(C)c2n1.
What is the InChIKey of tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is LOECZMLIICKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-14-8-7-9-16-18(14)28(22(30)31-23(2,3)4)11-10-27(16)17-12-15-13-24-21(32-6)25-19(15)26(5)20(17)29/h7-9,12-13H,10-11H2,1-6H3.
What are the key properties of tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 169232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).