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

C26H30N8O2 — CID 178052658

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]pyridazine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2/c1-16-12-33(24(35)26-7-19(8-26)13-36-26)17(2)11-32(16)22-21-23(29-15-28-22)34(14-25(21)4-3-5-25)20-6-18(9-27)10-30-31-20/h6,10,15-17,19H,3-5,7-8,11-14H2,1-2H3/t16-,17+,19?,26?/m0/s1
InChIKeyHGSMWRPJBAQEAB-WBOURYQASA-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]pyridazine-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]pyridazine-4-carbonitrile (PubChem CID 178052658) 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]pyridazine-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]pyridazine-4-carbonitrile
PubChem CID178052658
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]pyridazine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
InChIInChI=1S/C26H30N8O2/c1-16-12-33(24(35)26-7-19(8-26)13-36-26)17(2)11-32(16)22-21-23(29-15-28-22)34(14-25(21)4-3-5-25)20-6-18(9-27)10-30-31-20/h6,10,15-17,19H,3-5,7-8,11-14H2,1-2H3/t16-,17+,19?,26?/m0/s1
InChIKeyHGSMWRPJBAQEAB-WBOURYQASA-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]pyridazine-4-carbonitrile with MolForge

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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]pyridazine-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]pyridazine-4-carbonitrile (CID 178052658) 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]pyridazine-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]pyridazine-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]pyridazine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)[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]pyridazine-4-carbonitrile?
The InChIKey is HGSMWRPJBAQEAB-WBOURYQASA-N. The full InChI is InChI=1S/C26H30N8O2/c1-16-12-33(24(35)26-7-19(8-26)13-36-26)17(2)11-32(16)22-21-23(29-15-28-22)34(14-25(21)4-3-5-25)20-6-18(9-27)10-30-31-20/h6,10,15-17,19H,3-5,7-8,11-14H2,1-2H3/t16-,17+,19?,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]pyridazine-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]pyridazine-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]pyridazine-4-carbonitrile is sourced from PubChem (CID 178052658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).