2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide

C22H28FN5O2 — CID 135261095

About 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide

2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide (PubChem CID 135261095) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
• PubChem CID: 135261095
• Molecular Formula: C22H28FN5O2
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.22
• IUPAC Name: 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)NCCCN(C)C)cc3F)c12
• InChI: InChI=1S/C22H28FN5O2/c1-14-13-27-21-20(14)19(7-9-25-21)30-18-6-5-15(11-16(18)23)12-17(24)22(29)26-8-4-10-28(2)3/h5-7,9,11,13,17H,4,8,10,12,24H2,1-3H3,(H,25,27)(H,26,29)
• InChIKey: YPUXCMSTQOYKRU-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?

The IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide (CID 135261095) is 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide.

What is the SMILES notation for 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?

The canonical SMILES for 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide is Cc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)NCCCN(C)C)cc3F)c12.

What is the InChIKey of 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?

The InChIKey is YPUXCMSTQOYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14-13-27-21-20(14)19(7-9-25-21)30-18-6-5-15(11-16(18)23)12-17(24)22(29)26-8-4-10-28(2)3/h5-7,9,11,13,17H,4,8,10,12,24H2,1-3H3,(H,25,27)(H,26,29).

What are the key properties of 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?

2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 135261095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).