2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

C28H31N9O — CID 137041769

About 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137041769) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137041769
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H31N9O/c1-35(2)17-26(38)31-20-11-18(14-29-16-20)19-12-22-27(33-34-28(22)30-15-19)24-13-21-23(32-24)5-4-6-25(21)37-9-7-36(3)8-10-37/h4-6,11-16,32H,7-10,17H2,1-3H3,(H,31,38)(H,30,33,34)
• InChIKey: NYQLTIIVMRCUBS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137041769) is 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is CN(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is NYQLTIIVMRCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-35(2)17-26(38)31-20-11-18(14-29-16-20)19-12-22-27(33-34-28(22)30-15-19)24-13-21-23(32-24)5-4-6-25(21)37-9-7-36(3)8-10-37/h4-6,11-16,32H,7-10,17H2,1-3H3,(H,31,38)(H,30,33,34).

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

2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 509.62 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 2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137041769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).