6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one

C27H27F2N7O — CID 166121128

About 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one

6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one (PubChem CID 166121128) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one.

Molecular Properties

• Compound Name: 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one
• PubChem CID: 166121128
• Molecular Formula: C27H27F2N7O
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one
• SMILES: CC1(C)CCc2cc(=O)c3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C27H27F2N7O/c1-27(2)6-5-17-13-22(37)24-19(28)11-16(12-21(24)36(17)27)25-20(29)15-32-26(34-25)33-23-4-3-18(14-31-23)35-9-7-30-8-10-35/h3-4,11-15,30H,5-10H2,1-2H3,(H,31,32,33,34)
• InChIKey: ZUCHIFKXEIANCH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one (CID 166121128) is 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one.

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

The canonical SMILES for 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one is CC1(C)CCc2cc(=O)c3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21.

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

The InChIKey is ZUCHIFKXEIANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-27(2)6-5-17-13-22(37)24-19(28)11-16(12-21(24)36(17)27)25-20(29)15-32-26(34-25)33-23-4-3-18(14-31-23)35-9-7-30-8-10-35/h3-4,11-15,30H,5-10H2,1-2H3,(H,31,32,33,34).

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

6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one has a molecular weight of 503.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one is sourced from PubChem (CID 166121128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).