[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

C25H30BClN4O5S — CID 140664957

IUPAC[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
SMILESCSc1ncc2cc(-c3ccc(B(O)O)cc3Cl)c(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C25H30BClN4O5S/c1-25(2,3)36-24(33)30-9-7-15(8-10-30)14-31-21-16(13-28-23(29-21)37-4)11-19(22(31)32)18-6-5-17(26(34)35)12-20(18)27/h5-6,11-13,15,34-35H,7-10,14H2,1-4H3
InChIKeyAYOSQPRFJOFJAZ-UHFFFAOYSA-N
MW544.87 g/mol
LogP3.16
Rot. Bonds5

About [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

[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 (PubChem CID 140664957) has the molecular formula C25H30BClN4O5S and a molecular weight of 544.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140664957
Molecular FormulaC25H30BClN4O5S
Molecular Weight544.87 g/mol
Exact Mass544.17
IUPAC Name[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
SMILESCSc1ncc2cc(-c3ccc(B(O)O)cc3Cl)c(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C25H30BClN4O5S/c1-25(2,3)36-24(33)30-9-7-15(8-10-30)14-31-21-16(13-28-23(29-21)37-4)11-19(22(31)32)18-6-5-17(26(34)35)12-20(18)27/h5-6,11-13,15,34-35H,7-10,14H2,1-4H3
InChIKeyAYOSQPRFJOFJAZ-UHFFFAOYSA-N
XLogP3.16
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [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 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
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
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-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 23551832
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951
tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 131747645
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSc1ncc2cc(-c3ccc(B(O)O)cc3Cl)c(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of [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?
The InChIKey is AYOSQPRFJOFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BClN4O5S/c1-25(2,3)36-24(33)30-9-7-15(8-10-30)14-31-21-16(13-28-23(29-21)37-4)11-19(22(31)32)18-6-5-17(26(34)35)12-20(18)27/h5-6,11-13,15,34-35H,7-10,14H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 544.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140664957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).