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

C28H36N8O2 — CID 178052879

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;ethane
SMILESCC.C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2.C2H6/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;1-2/h6,14-18H,3-5,7-8,10-13H2,1-2H3;1-2H3/t16-,17+,18?,26?;/m0./s1
InChIKeyYTWQVOXFCDRRGP-PUPBUTNWSA-N
MW516.65 g/mol
LogP3.34
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;ethane

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 (PubChem CID 178052879) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 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;ethane.

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;ethane
PubChem CID178052879
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
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;ethane
SMILESCC.C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2.C2H6/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;1-2/h6,14-18H,3-5,7-8,10-13H2,1-2H3;1-2H3/t16-,17+,18?,26?;/m0./s1
InChIKeyYTWQVOXFCDRRGP-PUPBUTNWSA-N
XLogP3.34
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.34
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;ethane 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
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
(E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052381
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
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
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

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;ethane?
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;ethane (CID 178052879) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is YTWQVOXFCDRRGP-PUPBUTNWSA-N. The full InChI is InChI=1S/C26H30N8O2.C2H6/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;1-2/h6,14-18H,3-5,7-8,10-13H2,1-2H3;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;ethane?
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 has a molecular weight of 516.65 g/mol, XLogP of 3.34, 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;ethane is sourced from PubChem (CID 178052879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).