6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C23H29N7O3 — CID 162645918

About 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 162645918) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

• Compound Name: 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
• PubChem CID: 162645918
• Molecular Formula: C23H29N7O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.23
• IUPAC Name: 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
• SMILES: CC(=O)N1CCN(c2cc(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncn2)CC1
• InChI: InChI=1S/C23H29N7O3/c1-15-12-17(22(33)30-20(15)21(32)27-23(30)6-4-3-5-7-23)26-18-13-19(25-14-24-18)29-10-8-28(9-11-29)16(2)31/h12-14H,3-11H2,1-2H3,(H,27,32)(H,24,25,26)
• InChIKey: ZAYMIFRCEPHPHT-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 162645918) is 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

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

The canonical SMILES for 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is CC(=O)N1CCN(c2cc(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncn2)CC1.

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

The InChIKey is ZAYMIFRCEPHPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-15-12-17(22(33)30-20(15)21(32)27-23(30)6-4-3-5-7-23)26-18-13-19(25-14-24-18)29-10-8-28(9-11-29)16(2)31/h12-14H,3-11H2,1-2H3,(H,27,32)(H,24,25,26).

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

6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 451.53 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 162645918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).