tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate

C21H27N5O3S — CID 163250225

IUPACtert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCSc1nccc(-c2cc3c([nH]2)C2(CCN(C(=O)OC(C)(C)C)CC2)CNC3=O)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2,3)29-19(28)26-9-6-21(7-10-26)12-23-17(27)13-11-15(24-16(13)21)14-5-8-22-18(25-14)30-4/h5,8,11,24H,6-7,9-10,12H2,1-4H3,(H,23,27)
InChIKeyNEWNCQFZLPSIQV-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate

tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate (PubChem CID 163250225) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
PubChem CID163250225
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Nametert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCSc1nccc(-c2cc3c([nH]2)C2(CCN(C(=O)OC(C)(C)C)CC2)CNC3=O)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2,3)29-19(28)26-9-6-21(7-10-26)12-23-17(27)13-11-15(24-16(13)21)14-5-8-22-18(25-14)30-4/h5,8,11,24H,6-7,9-10,12H2,1-4H3,(H,23,27)
InChIKeyNEWNCQFZLPSIQV-UHFFFAOYSA-N
XLogP3.21
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170262730
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
CID 166461451
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
tert-butyl 7-oxospiro[6,8-dihydroquinoline-5,4'-piperidine]-1'-carboxylate
CID 176821528
tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
CID 175662069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate (CID 163250225) is tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate is CSc1nccc(-c2cc3c([nH]2)C2(CCN(C(=O)OC(C)(C)C)CC2)CNC3=O)n1.
What is the InChIKey of tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The InChIKey is NEWNCQFZLPSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-20(2,3)29-19(28)26-9-6-21(7-10-26)12-23-17(27)13-11-15(24-16(13)21)14-5-8-22-18(25-14)30-4/h5,8,11,24H,6-7,9-10,12H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163250225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).