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

C28H29N9O — CID 176685112

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

4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile (PubChem CID 176685112) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
• PubChem CID: 176685112
• Molecular Formula: C28H29N9O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CC(C#N)C2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1(C#N)CCC1
• InChI: InChI=1S/C28H29N9O/c1-18-14-36(26(38)27(15-31)5-3-6-27)19(2)13-35(18)24-23-25(34-17-33-24)37(16-28(23)9-21(10-28)12-30)22-8-20(11-29)4-7-32-22/h4,7-8,17-19,21H,3,5-6,9-10,13-14,16H2,1-2H3/t18-,19+,21?,28?/m0/s1
• InChIKey: IYFZZEVAITYGAW-SZIBWPNQSA-N
• XLogP: 3.19
• TPSA: 136.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?

The IUPAC name of 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile (CID 176685112) is 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile.

What is the SMILES notation for 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?

The canonical SMILES for 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CC(C#N)C2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1(C#N)CCC1.

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

The InChIKey is IYFZZEVAITYGAW-SZIBWPNQSA-N. The full InChI is InChI=1S/C28H29N9O/c1-18-14-36(26(38)27(15-31)5-3-6-27)19(2)13-35(18)24-23-25(34-17-33-24)37(16-28(23)9-21(10-28)12-30)22-8-20(11-29)4-7-32-22/h4,7-8,17-19,21H,3,5-6,9-10,13-14,16H2,1-2H3/t18-,19+,21?,28?/m0/s1.

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

4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile has a molecular weight of 507.60 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile is sourced from PubChem (CID 176685112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).