4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile

C26H22FN7OS — CID 176630670

About 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile

4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile (PubChem CID 176630670) has the molecular formula C26H22FN7OS and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 176630670
• Molecular Formula: C26H22FN7OS
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.16
• IUPAC Name: 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCNCC4)cc13)C(=O)NC2
• InChI: InChI=1S/C26H22FN7OS/c1-33(26-32-22(21(13-28)36-26)15-2-4-16(27)5-3-15)24-18-12-17(34-10-8-29-9-11-34)6-7-20(18)31-23-19(24)14-30-25(23)35/h2-7,12,29H,8-11,14H2,1H3,(H,30,35)
• InChIKey: KTDKAECGDCLXAB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile (CID 176630670) is 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCNCC4)cc13)C(=O)NC2.

What is the InChIKey of 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is KTDKAECGDCLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7OS/c1-33(26-32-22(21(13-28)36-26)15-2-4-16(27)5-3-15)24-18-12-17(34-10-8-29-9-11-34)6-7-20(18)31-23-19(24)14-30-25(23)35/h2-7,12,29H,8-11,14H2,1H3,(H,30,35).

What are the key properties of 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile?

4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 499.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-2-[methyl-(3-oxo-7-piperazin-1-yl-1,2-dihydropyrrolo[3,4-b]quinolin-9-yl)amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).