2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C₂₅H₂₇FN₆O — CID 157328715

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 157328715) has the molecular formula C₂₅H₂₇FN₆O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
• PubChem CID: 157328715
• Molecular Formula: C₂₅H₂₇FN₆O
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
• SMILES: CN1CCN(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1
• InChI: InChI=1S/C25H27FN6O/c1-30-8-10-31(11-9-30)20-12-18-15-32(16-24(18)28-14-20)25(33)13-23-21(27)6-7-22(29-23)17-2-4-19(26)5-3-17/h2-7,12,14H,8-11,13,15-16,27H2,1H3
• InChIKey: BFAJPHBTLGROTN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 78.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 157328715) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?

The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CN1CCN(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1.

What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?

The InChIKey is BFAJPHBTLGROTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-30-8-10-31(11-9-30)20-12-18-15-32(16-24(18)28-14-20)25(33)13-23-21(27)6-7-22(29-23)17-2-4-19(26)5-3-17/h2-7,12,14H,8-11,13,15-16,27H2,1H3.

What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 157328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157328715 — identifiers, structure, computed properties (public domain)

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