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

C26H29N9 — CID 137033313

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

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137033313) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 137033313
• Molecular Formula: C26H29N9
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.25
• IUPAC Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C26H29N9/c1-3-27-11-17-8-18(13-28-12-17)21-10-20-24(15-30-21)32-33-26(20)22-9-19-23(31-22)14-29-16-25(19)35-6-4-34(2)5-7-35/h8-10,12-16,27,31H,3-7,11H2,1-2H3,(H,32,33)
• InChIKey: NEKYEACKUIYEGA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137033313) is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

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

The canonical SMILES for N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)cncc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is NEKYEACKUIYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9/c1-3-27-11-17-8-18(13-28-12-17)21-10-20-24(15-30-21)32-33-26(20)22-9-19-23(31-22)14-29-16-25(19)35-6-4-34(2)5-7-35/h8-10,12-16,27,31H,3-7,11H2,1-2H3,(H,32,33).

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

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 467.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137033313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).