1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C21H22N6O — CID 146330627

About 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146330627) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 146330627
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nccc(-c4c(C)ccc5[nH]ncc45)n3)C2)C1
• InChI: InChI=1S/C21H22N6O/c1-3-18(28)27-12-21(13-27)7-9-26(11-21)20-22-8-6-17(24-20)19-14(2)4-5-16-15(19)10-23-25-16/h3-6,8,10H,1,7,9,11-13H2,2H3,(H,23,25)
• InChIKey: ALHAIBIHPFNNAV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146330627) is 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nccc(-c4c(C)ccc5[nH]ncc45)n3)C2)C1.

What is the InChIKey of 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is ALHAIBIHPFNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-18(28)27-12-21(13-27)7-9-26(11-21)20-22-8-6-17(24-20)19-14(2)4-5-16-15(19)10-23-25-16/h3-6,8,10H,1,7,9,11-13H2,2H3,(H,23,25).

What are the key properties of 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 374.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146330627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).