6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione

C19H22N8O2 — CID 123287055

About 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione

6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione (PubChem CID 123287055) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione.

Molecular Properties

• Compound Name: 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
• PubChem CID: 123287055
• Molecular Formula: C19H22N8O2
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.19
• IUPAC Name: 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
• SMILES: [C-]#[N+]CN1CCC2(CC1)NC(=O)c1c(C)cc(Nc3ncnc(N)c3C)c(=O)n12
• InChI: InChI=1S/C19H22N8O2/c1-11-8-13(24-16-12(2)15(20)22-9-23-16)18(29)27-14(11)17(28)25-19(27)4-6-26(7-5-19)10-21-3/h8-9H,4-7,10H2,1-2H3,(H,25,28)(H3,20,22,23,24)
• InChIKey: ZRBKIKMSARRMIL-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?

The IUPAC name of 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione (CID 123287055) is 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione.

What is the SMILES notation for 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?

The canonical SMILES for 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione is [C-]#[N+]CN1CCC2(CC1)NC(=O)c1c(C)cc(Nc3ncnc(N)c3C)c(=O)n12.

What is the InChIKey of 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?

The InChIKey is ZRBKIKMSARRMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-11-8-13(24-16-12(2)15(20)22-9-23-16)18(29)27-14(11)17(28)25-19(27)4-6-26(7-5-19)10-21-3/h8-9H,4-7,10H2,1-2H3,(H,25,28)(H3,20,22,23,24).

What are the key properties of 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?

6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione has a molecular weight of 394.44 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione is sourced from PubChem (CID 123287055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).