tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C26H36N6O3 — CID 176685080

IUPACtert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2CC(C#N)C2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O3/c1-16-13-31(24(34)35-25(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-26(20)7-6-8-26)23(33)19-9-18(10-19)11-27/h15-19H,6-10,12-14H2,1-5H3/t16-,17+,18?,19?/m0/s1
InChIKeyDAZHOKHLWLBFMW-FKAKGIQBSA-N
MW480.61 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685080) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID176685080
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nametert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2CC(C#N)C2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O3/c1-16-13-31(24(34)35-25(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-26(20)7-6-8-26)23(33)19-9-18(10-19)11-27/h15-19H,6-10,12-14H2,1-5H3/t16-,17+,18?,19?/m0/s1
InChIKeyDAZHOKHLWLBFMW-FKAKGIQBSA-N
XLogP3.63
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[7-(3-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685026
tert-butyl (2R,5S)-4-[7-(2,2-difluorocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685049
tert-butyl (2R,5S)-4-[7-(2,2-difluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685064
tert-butyl (2R,5S)-4-[7-(1-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685073
tert-butyl (2R,5S)-2,5-dimethyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate
CID 176188401
cyclobutyl 4-[(2S,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-carboxylate
CID 176188414
tert-butyl (2R,5S)-4-(7-cyclobutylspiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188449
tert-butyl (2R,5S)-4-[7-(3-cyanocyclopentyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188487
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188490
tert-butyl (2R,5S)-4-[7-(cyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188523
tert-butyl (2R,5S)-4-[7-[2-(dimethylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188555
tert-butyl (2R,5S)-4-[7-(ethylcarbamoyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685080) is tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2CC(C#N)C2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is DAZHOKHLWLBFMW-FKAKGIQBSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-16-13-31(24(34)35-25(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-26(20)7-6-8-26)23(33)19-9-18(10-19)11-27/h15-19H,6-10,12-14H2,1-5H3/t16-,17+,18?,19?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).