2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane

C54H68N14O2 — CID 176685334

About 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane

2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane (PubChem CID 176685334) has the molecular formula C54H68N14O2 and a molecular weight of 945.23 g/mol. Its IUPAC name is 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane
• PubChem CID: 176685334
• Molecular Formula: C54H68N14O2
• Molecular Weight: 945.23 g/mol
• Exact Mass: 944.56
• IUPAC Name: 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane
• SMILES: CC.CC(C)(C)C(=O)N1CC2(C1)CN(c1ncnc3c1C1(CCC1)CN3c1cc(C#N)ccn1)C2.CC(C)(C)C(=O)N1CCC2(CCN(c3ncnc4c3C3(CCC3)CN4c3cc(C#N)ccn3)C2)C1
• InChI: InChI=1S/C27H33N7O.C25H29N7O.C2H6/c1-25(2,3)24(35)33-12-9-26(16-33)8-11-32(15-26)22-21-23(31-18-30-22)34(17-27(21)6-4-7-27)20-13-19(14-28)5-10-29-20;1-23(2,3)22(33)31-13-24(14-31)11-30(12-24)20-19-21(29-16-28-20)32(15-25(19)6-4-7-25)18-9-17(10-26)5-8-27-18;1-2/h5,10,13,18H,4,6-9,11-12,15-17H2,1-3H3;5,8-9,16H,4,6-7,11-15H2,1-3H3;1-2H3
• InChIKey: KVNGIUKOKUQPLV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 178.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.23
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane?

The IUPAC name of 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane (CID 176685334) is 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane.

What is the SMILES notation for 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane?

The canonical SMILES for 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane is CC.CC(C)(C)C(=O)N1CC2(C1)CN(c1ncnc3c1C1(CCC1)CN3c1cc(C#N)ccn1)C2.CC(C)(C)C(=O)N1CCC2(CCN(c3ncnc4c3C3(CCC3)CN4c3cc(C#N)ccn3)C2)C1.

What is the InChIKey of 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane?

The InChIKey is KVNGIUKOKUQPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.C25H29N7O.C2H6/c1-25(2,3)24(35)33-12-9-26(16-33)8-11-32(15-26)22-21-23(31-18-30-22)34(17-27(21)6-4-7-27)20-13-19(14-28)5-10-29-20;1-23(2,3)22(33)31-13-24(14-31)11-30(12-24)20-19-21(29-16-28-20)32(15-25(19)6-4-7-25)18-9-17(10-26)5-8-27-18;1-2/h5,10,13,18H,4,6-9,11-12,15-17H2,1-3H3;5,8-9,16H,4,6-7,11-15H2,1-3H3;1-2H3.

What are the key properties of 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane?

2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane has a molecular weight of 945.23 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane is sourced from PubChem (CID 176685334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).