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

C21H24N6O2 — CID 167457437

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

6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione (PubChem CID 167457437) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione.

Molecular Properties

• Compound Name: 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione
• PubChem CID: 167457437
• Molecular Formula: C21H24N6O2
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.20
• IUPAC Name: 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione
• SMILES: Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=C(C2CC2)CCCC1
• InChI: InChI=1S/C21H24N6O2/c1-12-8-15(25-17-9-16(22)23-11-24-17)20(29)27-18(12)19(28)26-21(27)7-3-2-4-14(10-21)13-5-6-13/h8-11,13H,2-7H2,1H3,(H,26,28)(H3,22,23,24,25)
• InChIKey: PCOXMOAZIXCGLU-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.58
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]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione?

The IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione (CID 167457437) is 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione.

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

The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione is Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=C(C2CC2)CCCC1.

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

The InChIKey is PCOXMOAZIXCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-12-8-15(25-17-9-16(22)23-11-24-17)20(29)27-18(12)19(28)26-21(27)7-3-2-4-14(10-21)13-5-6-13/h8-11,13H,2-7H2,1H3,(H,26,28)(H3,22,23,24,25).

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

6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione has a molecular weight of 392.46 g/mol, XLogP of 2.58, 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]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione is sourced from PubChem (CID 167457437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).