6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile

C27H31N11O — CID 176685135

About 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile

6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile (PubChem CID 176685135) has the molecular formula C27H31N11O and a molecular weight of 525.62 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
• PubChem CID: 176685135
• Molecular Formula: C27H31N11O
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.27
• IUPAC Name: 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)[C@@H](C)CN1C(=O)C1CC[C@@H]1n1nccn1
• InChI: InChI=1S/C27H31N11O/c1-17-14-36(26(39)20-4-5-21(20)38-32-8-9-33-38)18(2)13-35(17)24-23-25(30-16-29-24)37(15-27(23)6-3-7-27)22-10-19(11-28)12-31-34-22/h8-10,12,16-18,20-21H,3-7,13-15H2,1-2H3/t17-,18+,20?,21-/m0/s1
• InChIKey: FNOYRYTWQLDVQW-NAVKQXHLSA-N
• XLogP: 2.38
• TPSA: 132.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile?

The IUPAC name of 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile (CID 176685135) is 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile.

What is the SMILES notation for 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile?

The canonical SMILES for 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)[C@@H](C)CN1C(=O)C1CC[C@@H]1n1nccn1.

What is the InChIKey of 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile?

The InChIKey is FNOYRYTWQLDVQW-NAVKQXHLSA-N. The full InChI is InChI=1S/C27H31N11O/c1-17-14-36(26(39)20-4-5-21(20)38-32-8-9-33-38)18(2)13-35(17)24-23-25(30-16-29-24)37(15-27(23)6-3-7-27)22-10-19(11-28)12-31-34-22/h8-10,12,16-18,20-21H,3-7,13-15H2,1-2H3/t17-,18+,20?,21-/m0/s1.

What are the key properties of 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile?

6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile has a molecular weight of 525.62 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 176685135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).