6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile

C27H32N8O2 — CID 176685303

About 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile

6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile (PubChem CID 176685303) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile
• PubChem CID: 176685303
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)n(C)c(=O)n2)[C@@H](C)CN1C(=O)C12CC(C1)C2
• InChI: InChI=1S/C27H32N8O2/c1-16-13-34(24(36)27-8-18(9-27)10-27)17(2)12-33(16)22-21-23(30-15-29-22)35(14-26(21)5-4-6-26)20-7-19(11-28)32(3)25(37)31-20/h7,15-18H,4-6,8-10,12-14H2,1-3H3/t16-,17+,18?,27?/m0/s1
• InChIKey: BGEGQOBGCODWEB-OKUVRCOESA-N
• XLogP: 2.24
• TPSA: 111.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile?

The IUPAC name of 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile (CID 176685303) is 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile?

The canonical SMILES for 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)n(C)c(=O)n2)[C@@H](C)CN1C(=O)C12CC(C1)C2.

What is the InChIKey of 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile?

The InChIKey is BGEGQOBGCODWEB-OKUVRCOESA-N. The full InChI is InChI=1S/C27H32N8O2/c1-16-13-34(24(36)27-8-18(9-27)10-27)17(2)12-33(16)22-21-23(30-15-29-22)35(14-26(21)5-4-6-26)20-7-19(11-28)32(3)25(37)31-20/h7,15-18H,4-6,8-10,12-14H2,1-3H3/t16-,17+,18?,27?/m0/s1.

What are the key properties of 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile?

6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile has a molecular weight of 500.61 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 6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile is sourced from PubChem (CID 176685303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).