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

C18H23BrN4O3S — CID 166644561

IUPACtert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
SMILESCSc1ncc2cc(Br)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C18H23BrN4O3S/c1-18(2,3)26-17(25)22-7-5-12(6-8-22)23-14-11(9-13(19)15(23)24)10-20-16(21-14)27-4/h9-10,12H,5-8H2,1-4H3
InChIKeySSCVCKGORJLGFS-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.85
Rot. Bonds2

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

tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate (PubChem CID 166644561) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
PubChem CID166644561
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Nametert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
SMILESCSc1ncc2cc(Br)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C18H23BrN4O3S/c1-18(2,3)26-17(25)22-7-5-12(6-8-22)23-14-11(9-13(19)15(23)24)10-20-16(21-14)27-4/h9-10,12H,5-8H2,1-4H3
InChIKeySSCVCKGORJLGFS-UHFFFAOYSA-N
XLogP3.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 155219799
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
[3-chloro-4-[8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]boronic acid
CID 140664957
tert-butyl 4-(1,6-dimethyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidine-1-carboxylate
CID 163381687
(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177
tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896604
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 155458519
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate (CID 166644561) is tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate is CSc1ncc2cc(Br)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The InChIKey is SSCVCKGORJLGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-18(2,3)26-17(25)22-7-5-12(6-8-22)23-14-11(9-13(19)15(23)24)10-20-16(21-14)27-4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate has a molecular weight of 455.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166644561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).