2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C28H32FN5O2 — CID 25061568

About 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061568) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 25061568
• Molecular Formula: C28H32FN5O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(C)CN(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C28H32FN5O2/c1-17(16-33(2)3)32-26-22(28(35)34(4)5)11-18(13-24(26)29)19-12-21-23(15-31-27(21)30-14-19)20-9-7-8-10-25(20)36-6/h7-15,17,32H,16H2,1-6H3,(H,30,31)
• InChIKey: WCCAAGIWRPCWJX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061568) is 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(C)CN(C)C)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is WCCAAGIWRPCWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-17(16-33(2)3)32-26-22(28(35)34(4)5)11-18(13-24(26)29)19-12-21-23(15-31-27(21)30-14-19)20-9-7-8-10-25(20)36-6/h7-15,17,32H,16H2,1-6H3,(H,30,31).

What are the key properties of 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).