5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

C29H32N8 — CID 145252184

About 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 145252184) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 145252184
• Molecular Formula: C29H32N8
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.27
• IUPAC Name: 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C=C(CCC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H32N8/c1-4-5-19(2)32-22-14-21(17-30-18-22)20-6-7-26-23(15-20)28(35-34-26)27-16-24-25(33-27)8-9-31-29(24)37-12-10-36(3)11-13-37/h6-9,14-18,32-33H,2,4-5,10-13H2,1,3H3,(H,34,35)
• InChIKey: WCFROWPPPOVPSM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The IUPAC name of 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 145252184) is 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The canonical SMILES for 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is C=C(CCC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The InChIKey is WCFROWPPPOVPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c1-4-5-19(2)32-22-14-21(17-30-18-22)20-6-7-26-23(15-20)28(35-34-26)27-16-24-25(33-27)8-9-31-29(24)37-12-10-36(3)11-13-37/h6-9,14-18,32-33H,2,4-5,10-13H2,1,3H3,(H,34,35).

What are the key properties of 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 492.63 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 145252184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).