6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

C20H22N6O2 — CID 167457391

About 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (PubChem CID 167457391) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.

Molecular Properties

• Compound Name: 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
• PubChem CID: 167457391
• Molecular Formula: C20H22N6O2
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.18
• IUPAC Name: 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
• SMILES: Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=CCC(C2CC2)C1
• InChI: InChI=1S/C20H22N6O2/c1-11-7-14(24-16-8-15(21)22-10-23-16)19(28)26-17(11)18(27)25-20(26)6-2-3-13(9-20)12-4-5-12/h2,6-8,10,12-13H,3-5,9H2,1H3,(H,25,27)(H3,21,22,23,24)
• InChIKey: DIIVQNHKORCNAY-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (CID 167457391) is 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.

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

The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=CCC(C2CC2)C1.

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

The InChIKey is DIIVQNHKORCNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-11-7-14(24-16-8-15(21)22-10-23-16)19(28)26-17(11)18(27)25-20(26)6-2-3-13(9-20)12-4-5-12/h2,6-8,10,12-13H,3-5,9H2,1H3,(H,25,27)(H3,21,22,23,24).

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

6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione has a molecular weight of 378.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is sourced from PubChem (CID 167457391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).