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

C26H40N6O3 — CID 176685099

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)CN2CCCC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N6O3/c1-18-14-31(24(34)35-25(3,4)5)19(2)13-30(18)22-21-23(28-17-27-22)32(16-26(21)9-8-10-26)20(33)15-29-11-6-7-12-29/h17-19H,6-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyDJZRJXXPEDXMMD-RBUKOAKNSA-N
MW484.65 g/mol
LogP3.17
Rot. Bonds3

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

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685099) has the molecular formula C26H40N6O3 and a molecular weight of 484.65 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685099
Molecular FormulaC26H40N6O3
Molecular Weight484.65 g/mol
Exact Mass484.32
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)CN2CCCC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N6O3/c1-18-14-31(24(34)35-25(3,4)5)19(2)13-30(18)22-21-23(28-17-27-22)32(16-26(21)9-8-10-26)20(33)15-29-11-6-7-12-29/h17-19H,6-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyDJZRJXXPEDXMMD-RBUKOAKNSA-N
XLogP3.17
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
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 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 71052283
tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166173458
tert-butyl 3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168727484
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685099) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)CN2CCCC2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is DJZRJXXPEDXMMD-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H40N6O3/c1-18-14-31(24(34)35-25(3,4)5)19(2)13-30(18)22-21-23(28-17-27-22)32(16-26(21)9-8-10-26)20(33)15-29-11-6-7-12-29/h17-19H,6-16H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).