N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine

C27H25N7OS — CID 138603421

About N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine

N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine (PubChem CID 138603421) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine
• PubChem CID: 138603421
• Molecular Formula: C27H25N7OS
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.18
• IUPAC Name: N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine
• SMILES: Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C27H25N7OS/c1-16-4-5-25(36-16)19-6-7-29-27-20(19)11-23(31-27)26-21-12-22(30-15-24(21)32-33-26)17-10-18(14-28-13-17)35-9-8-34(2)3/h4-7,10-15H,8-9H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: UBPQKPNJUPJMMW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine?

The IUPAC name of N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine (CID 138603421) is N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine is Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN(C)C)c6)cc45)cc23)s1.

What is the InChIKey of N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine?

The InChIKey is UBPQKPNJUPJMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-16-4-5-25(36-16)19-6-7-29-27-20(19)11-23(31-27)26-21-12-22(30-15-24(21)32-33-26)17-10-18(14-28-13-17)35-9-8-34(2)3/h4-7,10-15H,8-9H2,1-3H3,(H,29,31)(H,32,33).

What are the key properties of N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine?

N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine has a molecular weight of 495.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 138603421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).