tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate

C17H22BrN3O4S — CID 175135286

IUPACtert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(Br)scc3c2=O)CC1
InChIInChI=1S/C17H22BrN3O4S/c1-16(2,3)25-15(23)20-6-4-17(24,5-7-20)9-21-10-19-12-11(14(21)22)8-26-13(12)18/h8,10,24H,4-7,9H2,1-3H3
InChIKeyXTYSWCPNEASHPX-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 175135286) has the molecular formula C17H22BrN3O4S and a molecular weight of 444.35 g/mol. Its IUPAC name is tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID175135286
Molecular FormulaC17H22BrN3O4S
Molecular Weight444.35 g/mol
Exact Mass443.05
IUPAC Nametert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(Br)scc3c2=O)CC1
InChIInChI=1S/C17H22BrN3O4S/c1-16(2,3)25-15(23)20-6-4-17(24,5-7-20)9-21-10-19-12-11(14(21)22)8-26-13(12)18/h8,10,24H,4-7,9H2,1-3H3
InChIKeyXTYSWCPNEASHPX-UHFFFAOYSA-N
XLogP2.98
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(7-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 131750079
tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 155206169
CID 163890377
CID 163890377
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145134252
tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 155987130
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 10-hydroxy-10-[(2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 151860336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 175135286) is tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(Br)scc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is XTYSWCPNEASHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4S/c1-16(2,3)25-15(23)20-6-4-17(24,5-7-20)9-21-10-19-12-11(14(21)22)8-26-13(12)18/h8,10,24H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 444.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175135286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).