6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile

C26H30N8O2 — CID 178052880

IUPAC6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2/c1-16-11-33(24(35)26-7-18(8-26)12-36-26)17(2)10-32(16)22-21-23(31-15-30-22)34(13-25(21)4-3-5-25)20-6-19(9-27)28-14-29-20/h6,14-18H,3-5,7-8,10-13H2,1-2H3/t16-,17+,18?,26?/m0/s1
InChIKeyPUZGVQRIEIXJDI-RGGTVMMOSA-N
MW486.58 g/mol
LogP2.32
Rot. Bonds3

About 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile

6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile (PubChem CID 178052880) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
PubChem CID178052880
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2/c1-16-11-33(24(35)26-7-18(8-26)12-36-26)17(2)10-32(16)22-21-23(31-15-30-22)34(13-25(21)4-3-5-25)20-6-19(9-27)28-14-29-20/h6,14-18H,3-5,7-8,10-13H2,1-2H3/t16-,17+,18?,26?/m0/s1
InChIKeyPUZGVQRIEIXJDI-RGGTVMMOSA-N
XLogP2.32
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052706
2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052798
2-[4-[(2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052803
2-[4-[(2S,5R)-2,5-dimethyl-4-[(3R)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052995
7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile
CID 178053026
6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 178052658
6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile;ethane
CID 178052879
2-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052913
[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone
CID 178052980
ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane
CID 178053025
2-methyl-6-[4-[3-methyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 178052470

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile (CID 178052880) is 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2.
What is the InChIKey of 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile?
The InChIKey is PUZGVQRIEIXJDI-RGGTVMMOSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-16-11-33(24(35)26-7-18(8-26)12-36-26)17(2)10-32(16)22-21-23(31-15-30-22)34(13-25(21)4-3-5-25)20-6-19(9-27)28-14-29-20/h6,14-18H,3-5,7-8,10-13H2,1-2H3/t16-,17+,18?,26?/m0/s1.
What are the key properties of 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile?
6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile has a molecular weight of 486.58 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 178052880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).