3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one

C21H29N7O — CID 167776262

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one (PubChem CID 167776262) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
• PubChem CID: 167776262
• Molecular Formula: C21H29N7O
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.24
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
• SMILES: C#CCCC1(CCC(=O)N2CC3(CN(C)CC3c3ccnc(N(C)C)n3)C2)N=N1
• InChI: InChI=1S/C21H29N7O/c1-5-6-9-21(24-25-21)10-7-18(29)28-14-20(15-28)13-27(4)12-16(20)17-8-11-22-19(23-17)26(2)3/h1,8,11,16H,6-7,9-10,12-15H2,2-4H3
• InChIKey: RHOCTUTZTPSBOQ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 77.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one (CID 167776262) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one is C#CCCC1(CCC(=O)N2CC3(CN(C)CC3c3ccnc(N(C)C)n3)C2)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one?

The InChIKey is RHOCTUTZTPSBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-5-6-9-21(24-25-21)10-7-18(29)28-14-20(15-28)13-27(4)12-16(20)17-8-11-22-19(23-17)26(2)3/h1,8,11,16H,6-7,9-10,12-15H2,2-4H3.

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one?

3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one has a molecular weight of 395.51 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one is sourced from PubChem (CID 167776262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).