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

C23H36N6O3 — CID 176685077

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESCNC(=O)CN1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C23H36N6O3/c1-15-11-29(21(31)32-22(3,4)5)16(2)10-28(15)20-18-19(25-14-26-20)27(12-17(30)24-6)13-23(18)8-7-9-23/h14-16H,7-13H2,1-6H3,(H,24,30)/t15-,16+/m0/s1
InChIKeyYLQKBGXBUATIPI-JKSUJKDBSA-N
MW444.58 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685077) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685077
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESCNC(=O)CN1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C23H36N6O3/c1-15-11-29(21(31)32-22(3,4)5)16(2)10-28(15)20-18-19(25-14-26-20)27(12-17(30)24-6)13-23(18)8-7-9-23/h14-16H,7-13H2,1-6H3,(H,24,30)/t15-,16+/m0/s1
InChIKeyYLQKBGXBUATIPI-JKSUJKDBSA-N
XLogP2.30
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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 (2R,5S)-4-[7-(4-amino-1-methyl-2H-pyridin-2-yl)-3'-fluorospiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685116
4-(5-Methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539665
Tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate
CID 118116209
Tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 123192941
Tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 123513264
3-[5-Methyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 132126923
propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 139511235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685077) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is CNC(=O)CN1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is YLQKBGXBUATIPI-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-15-11-29(21(31)32-22(3,4)5)16(2)10-28(15)20-18-19(25-14-26-20)27(12-17(30)24-6)13-23(18)8-7-9-23/h14-16H,7-13H2,1-6H3,(H,24,30)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[2-(methylamino)-2-oxoethyl]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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 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-(methylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).