6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile

C26H31N9O2 — CID 176685290

About 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile

6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile (PubChem CID 176685290) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-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)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
• PubChem CID: 176685290
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
• SMILES: COCC(C)(C#N)C(=O)N1C[C@H](C)N(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)C[C@H]1C
• InChI: InChI=1S/C26H31N9O2/c1-17-12-34(24(36)25(3,13-28)15-37-4)18(2)11-33(17)22-21-23(30-16-29-22)35(14-26(21)6-5-7-26)20-8-19(9-27)10-31-32-20/h8,10,16-18H,5-7,11-12,14-15H2,1-4H3/t17-,18+,25?/m0/s1
• InChIKey: DNUVKZAOPRVOSM-SVSOVTBISA-N
• XLogP: 2.31
• TPSA: 135.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-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)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile (CID 176685290) is 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-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)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-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)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile is COCC(C)(C#N)C(=O)N1C[C@H](C)N(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cnn2)C[C@H]1C.

What is the InChIKey of 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile?

The InChIKey is DNUVKZAOPRVOSM-SVSOVTBISA-N. The full InChI is InChI=1S/C26H31N9O2/c1-17-12-34(24(36)25(3,13-28)15-37-4)18(2)11-33(17)22-21-23(30-16-29-22)35(14-26(21)6-5-7-26)20-8-19(9-27)10-31-32-20/h8,10,16-18H,5-7,11-12,14-15H2,1-4H3/t17-,18+,25?/m0/s1.

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

6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile has a molecular weight of 501.60 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 176685290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).