2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

C27H30FN7O2 — CID 178052706

About 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 178052706) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
• PubChem CID: 178052706
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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(F)(CO1)C2
• InChI: InChI=1S/C27H30FN7O2/c1-17-11-34(24(36)27-12-26(28,13-27)15-37-27)18(2)10-33(17)22-21-23(32-16-31-22)35(14-25(21)5-3-6-25)20-8-19(9-29)4-7-30-20/h4,7-8,16-18H,3,5-6,10-15H2,1-2H3/t17-,18+,26?,27?/m0/s1
• InChIKey: JJCQQMKLAHPBDO-GSLLORODSA-N
• XLogP: 3.01
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 178052706) is 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-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(F)(CO1)C2.

What is the InChIKey of 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

The InChIKey is JJCQQMKLAHPBDO-GSLLORODSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17-11-34(24(36)27-12-26(28,13-27)15-37-27)18(2)10-33(17)22-21-23(32-16-31-22)35(14-25(21)5-3-6-25)20-8-19(9-29)4-7-30-20/h4,7-8,16-18H,3,5-6,10-15H2,1-2H3/t17-,18+,26?,27?/m0/s1.

What are the key properties of 2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

2-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 503.58 g/mol, XLogP of 3.01, 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)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 178052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).