6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one

C25H22F2N8OS — CID 166121131

About 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one

6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one (PubChem CID 166121131) has the molecular formula C25H22F2N8OS and a molecular weight of 520.57 g/mol. Its IUPAC name is 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one.

Molecular Properties

• Compound Name: 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one
• PubChem CID: 166121131
• Molecular Formula: C25H22F2N8OS
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.16
• IUPAC Name: 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one
• SMILES: CSN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(=O)cc6[nH]ccn6c5c4)n3)nc2)CC1
• InChI: InChI=1S/C25H22F2N8OS/c1-37-34-8-6-33(7-9-34)16-2-3-21(29-13-16)31-25-30-14-18(27)24(32-25)15-10-17(26)23-19(11-15)35-5-4-28-22(35)12-20(23)36/h2-5,10-14,28H,6-9H2,1H3,(H,29,30,31,32)
• InChIKey: XXEHFLGZQMVZDH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one?

The IUPAC name of 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one (CID 166121131) is 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one.

What is the SMILES notation for 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one?

The canonical SMILES for 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one is CSN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(=O)cc6[nH]ccn6c5c4)n3)nc2)CC1.

What is the InChIKey of 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one?

The InChIKey is XXEHFLGZQMVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8OS/c1-37-34-8-6-33(7-9-34)16-2-3-21(29-13-16)31-25-30-14-18(27)24(32-25)15-10-17(26)23-19(11-15)35-5-4-28-22(35)12-20(23)36/h2-5,10-14,28H,6-9H2,1H3,(H,29,30,31,32).

What are the key properties of 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one?

6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one has a molecular weight of 520.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one is sourced from PubChem (CID 166121131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).