tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate

C21H28N4O4S — CID 155219799

IUPACtert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
SMILESCSc1ncc2c(C)c(C(C)=O)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C21H28N4O4S/c1-12-15-11-22-19(30-6)23-17(15)25(18(27)16(12)13(2)26)14-7-9-24(10-8-14)20(28)29-21(3,4)5/h11,14H,7-10H2,1-6H3
InChIKeyAIRLTOLZCTUTHR-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate

tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate (PubChem CID 155219799) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
PubChem CID155219799
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
SMILESCSc1ncc2c(C)c(C(C)=O)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C21H28N4O4S/c1-12-15-11-22-19(30-6)23-17(15)25(18(27)16(12)13(2)26)14-7-9-24(10-8-14)20(28)29-21(3,4)5/h11,14H,7-10H2,1-6H3
InChIKeyAIRLTOLZCTUTHR-UHFFFAOYSA-N
XLogP3.60
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(6-acetyl-5-methyl-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-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561
6-acetyl-8-(3-hydroxycyclobutyl)-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 155210559
tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate
CID 155664325
bis(6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one);ethane
CID 166112371
6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one;methanamine
CID 144744641
tert-butyl 4-[5-[(3-acetyl-1-cyclopentyl-4-methyl-2-oxo-1,6-naphthyridin-7-yl)amino]pyrazin-2-yl]piperidine-1-carboxylate
CID 142374678
tert-butyl 2-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 129072579
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
tert-butyl 4-(1,6-dimethyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidine-1-carboxylate
CID 163381687
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129072592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate (CID 155219799) is tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate is CSc1ncc2c(C)c(C(C)=O)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
The InChIKey is AIRLTOLZCTUTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12-15-11-22-19(30-6)23-17(15)25(18(27)16(12)13(2)26)14-7-9-24(10-8-14)20(28)29-21(3,4)5/h11,14H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155219799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).