N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C₃₂H₃₂N₈ — CID 137117041

About N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137117041) has the molecular formula C₃₂H₃₂N₈ and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 137117041
• Molecular Formula: C₃₂H₃₂N₈
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.27
• IUPAC Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)CC1
• InChI: InChI=1S/C32H32N8/c1-39-9-11-40(12-10-39)31-21-35-20-30-26(31)15-29(36-30)32-27-14-24(7-8-28(27)37-38-32)25-13-23(18-34-19-25)17-33-16-22-5-3-2-4-6-22/h2-8,13-15,18-21,33,36H,9-12,16-17H2,1H3,(H,37,38)
• InChIKey: MKBPCLTZOCPHFN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137117041) is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

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

The canonical SMILES for N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)CC1.

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

The InChIKey is MKBPCLTZOCPHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8/c1-39-9-11-40(12-10-39)31-21-35-20-30-26(31)15-29(36-30)32-27-14-24(7-8-28(27)37-38-32)25-13-23(18-34-19-25)17-33-16-22-5-3-2-4-6-22/h2-8,13-15,18-21,33,36H,9-12,16-17H2,1H3,(H,37,38).

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

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 528.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137117041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137117041 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.