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

C26H30N8O2 — CID 178052470

About 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

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 (PubChem CID 178052470) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178052470
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 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
• SMILES: Cc1nc(C#N)cc(N2CC3(CCC3)c3c(N4CCN(C(=O)C56CC(CO5)C6)C(C)C4)ncnc32)n1
• InChI: InChI=1S/C26H30N8O2/c1-16-12-32(6-7-33(16)24(35)26-9-18(10-26)13-36-26)22-21-23(29-15-28-22)34(14-25(21)4-3-5-25)20-8-19(11-27)30-17(2)31-20/h8,15-16,18H,3-7,9-10,12-14H2,1-2H3
• InChIKey: IIPAYGITDCCKIY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 111.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(C#N)cc(N2CC3(CCC3)c3c(N4CCN(C(=O)C56CC(CO5)C6)C(C)C4)ncnc32)n1.

What is the InChIKey of 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?

The InChIKey is IIPAYGITDCCKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-16-12-32(6-7-33(16)24(35)26-9-18(10-26)13-36-26)22-21-23(29-15-28-22)34(14-25(21)4-3-5-25)20-8-19(11-27)30-17(2)31-20/h8,15-16,18H,3-7,9-10,12-14H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 486.58 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 178052470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).