1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

C27H29N9 — CID 137116753

About 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 137116753) has the molecular formula C27H29N9 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
• PubChem CID: 137116753
• Molecular Formula: C27H29N9
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.25
• IUPAC Name: 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)CC1
• InChI: InChI=1S/C27H29N9/c1-34-7-9-35(10-8-34)25-4-2-3-21-19(25)12-23(30-21)27-20-11-17(5-6-22(20)32-33-27)24-13-29-14-26(31-24)36-15-18(28)16-36/h2-6,11-14,18,30H,7-10,15-16,28H2,1H3,(H,32,33)
• InChIKey: VBHOFELXHKMJTJ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The IUPAC name of 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (CID 137116753) is 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.

What is the SMILES notation for 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The canonical SMILES for 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)CC1.

What is the InChIKey of 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

The InChIKey is VBHOFELXHKMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9/c1-34-7-9-35(10-8-34)25-4-2-3-21-19(25)12-23(30-21)27-20-11-17(5-6-22(20)32-33-27)24-13-29-14-26(31-24)36-15-18(28)16-36/h2-6,11-14,18,30H,7-10,15-16,28H2,1H3,(H,32,33).

What are the key properties of 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?

1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 479.59 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 137116753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).