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

C31H31N9 — CID 138604473

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

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 138604473) has the molecular formula C31H31N9 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 138604473
• Molecular Formula: C31H31N9
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: CN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)CC1
• InChI: InChI=1S/C31H31N9/c1-39-9-11-40(12-10-39)28-7-8-34-30-25(28)15-27(36-30)29-26-14-24(20-35-31(26)38-37-29)23-13-22(18-33-19-23)17-32-16-21-5-3-2-4-6-21/h2-8,13-15,18-20,32H,9-12,16-17H2,1H3,(H,34,36)(H,35,37,38)
• InChIKey: FTRNBVZVNPNVTI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.60
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-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 138604473) is N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-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-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is CN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)CC1.

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

The InChIKey is FTRNBVZVNPNVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9/c1-39-9-11-40(12-10-39)28-7-8-34-30-25(28)15-27(36-30)29-26-14-24(20-35-31(26)38-37-29)23-13-22(18-33-19-23)17-32-16-21-5-3-2-4-6-21/h2-8,13-15,18-20,32H,9-12,16-17H2,1H3,(H,34,36)(H,35,37,38).

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

N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 529.65 g/mol, XLogP of 4.60, 7 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-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 138604473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).