[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

C31H35FN6O3 — CID 25062635

About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (PubChem CID 25062635) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
• PubChem CID: 25062635
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12
• InChI: InChI=1S/C31H35FN6O3/c1-40-28-5-3-2-4-23(28)26-20-35-30-24(26)17-22(19-34-30)21-16-25(29(33)27(32)18-21)31(39)38-10-8-36(9-11-38)6-7-37-12-14-41-15-13-37/h2-5,16-20H,6-15,33H2,1H3,(H,34,35)
• InChIKey: WVHYKVDUNUVYFQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 99.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?

The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (CID 25062635) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12.

What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?

The InChIKey is WVHYKVDUNUVYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-40-28-5-3-2-4-23(28)26-20-35-30-24(26)17-22(19-34-30)21-16-25(29(33)27(32)18-21)31(39)38-10-8-36(9-11-38)6-7-37-12-14-41-15-13-37/h2-5,16-20H,6-15,33H2,1H3,(H,34,35).

What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone has a molecular weight of 558.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25062635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).