N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine

C33H34FN5 — CID 166133196

About N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine

N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine (PubChem CID 166133196) has the molecular formula C33H34FN5 and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine
• PubChem CID: 166133196
• Molecular Formula: C33H34FN5
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.28
• IUPAC Name: N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine
• SMILES: CN1CCN(Cc2cccc(-c3cnc4[nH]cc(-c5cc(CNCc6ccccc6)ccc5F)c4c3)c2)CC1
• InChI: InChI=1S/C33H34FN5/c1-38-12-14-39(15-13-38)23-26-8-5-9-27(16-26)28-18-30-31(22-37-33(30)36-21-28)29-17-25(10-11-32(29)34)20-35-19-24-6-3-2-4-7-24/h2-11,16-18,21-22,35H,12-15,19-20,23H2,1H3,(H,36,37)
• InChIKey: WLTXIECTWSMSQB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 47.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine (CID 166133196) is N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine is CN1CCN(Cc2cccc(-c3cnc4[nH]cc(-c5cc(CNCc6ccccc6)ccc5F)c4c3)c2)CC1.

What is the InChIKey of N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine?

The InChIKey is WLTXIECTWSMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5/c1-38-12-14-39(15-13-38)23-26-8-5-9-27(16-26)28-18-30-31(22-37-33(30)36-21-28)29-17-25(10-11-32(29)34)20-35-19-24-6-3-2-4-7-24/h2-11,16-18,21-22,35H,12-15,19-20,23H2,1H3,(H,36,37).

What are the key properties of N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine?

N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine has a molecular weight of 519.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-3-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 166133196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).