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

C27H31N7O2 — CID 178052913

About 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

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 (PubChem CID 178052913) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178052913
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 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
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2
• InChI: InChI=1S/C27H31N7O2/c1-17-13-33(25(35)27-9-20(10-27)14-36-27)18(2)12-32(17)23-22-24(31-16-30-23)34(15-26(22)5-3-6-26)21-8-19(11-28)4-7-29-21/h4,7-8,16-18,20H,3,5-6,9-10,12-15H2,1-2H3/t17-,18+,20?,27?/m0/s1
• InChIKey: YOKBUWIYEAUXFM-YASGSGKOSA-N
• XLogP: 2.92
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(CO1)C2.

What is the InChIKey of 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?

The InChIKey is YOKBUWIYEAUXFM-YASGSGKOSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17-13-33(25(35)27-9-20(10-27)14-36-27)18(2)12-32(17)23-22-24(31-16-30-23)34(15-26(22)5-3-6-26)21-8-19(11-28)4-7-29-21/h4,7-8,16-18,20H,3,5-6,9-10,12-15H2,1-2H3/t17-,18+,20?,27?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 485.59 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 178052913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).