N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine

C43H38N6O2 — CID 164589326

About N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine

N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 164589326) has the molecular formula C43H38N6O2 and a molecular weight of 670.82 g/mol. Its IUPAC name is N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 164589326
• Molecular Formula: C43H38N6O2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.31
• IUPAC Name: N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CCOc1ccc(-c2cc3c(Nc4cccc(-n5c(-c6ccc(OCC)cc6)cc6c(NCc7ccccc7)ccnc65)c4)ccnc3[nH]2)cc1
• InChI: InChI=1S/C43H38N6O2/c1-3-50-34-17-13-30(14-18-34)40-26-36-39(22-23-44-42(36)48-40)47-32-11-8-12-33(25-32)49-41(31-15-19-35(20-16-31)51-4-2)27-37-38(21-24-45-43(37)49)46-28-29-9-6-5-7-10-29/h5-27H,3-4,28H2,1-2H3,(H,45,46)(H2,44,47,48)
• InChIKey: DXGQRJRVJIOKDA-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 89.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine (CID 164589326) is N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine is CCOc1ccc(-c2cc3c(Nc4cccc(-n5c(-c6ccc(OCC)cc6)cc6c(NCc7ccccc7)ccnc65)c4)ccnc3[nH]2)cc1.

What is the InChIKey of N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is DXGQRJRVJIOKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O2/c1-3-50-34-17-13-30(14-18-34)40-26-36-39(22-23-44-42(36)48-40)47-32-11-8-12-33(25-32)49-41(31-15-19-35(20-16-31)51-4-2)27-37-38(21-24-45-43(37)49)46-28-29-9-6-5-7-10-29/h5-27H,3-4,28H2,1-2H3,(H,45,46)(H2,44,47,48).

What are the key properties of N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine?

N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 670.82 g/mol, XLogP of 10.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-ethoxyphenyl)-1-[3-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 164589326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).