4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

C27H26N10O2 — CID 130362943

About 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130362943) has the molecular formula C27H26N10O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130362943
• Molecular Formula: C27H26N10O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(-c5cccnn5)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
• InChI: InChI=1S/C27H26N10O2/c1-17(38)35-11-10-34(26(39)27(35,2)3)20-7-4-6-18(12-20)22-13-21(24-25(28)29-16-32-37(22)24)19-14-31-36(15-19)23-8-5-9-30-33-23/h4-9,12-16H,10-11H2,1-3H3,(H2,28,29,32)
• InChIKey: HZKQPQYHEAIEMV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 140.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130362943) is 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(-c5cccnn5)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C.

What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is HZKQPQYHEAIEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10O2/c1-17(38)35-11-10-34(26(39)27(35,2)3)20-7-4-6-18(12-20)22-13-21(24-25(28)29-16-32-37(22)24)19-14-31-36(15-19)23-8-5-9-30-33-23/h4-9,12-16H,10-11H2,1-3H3,(H2,28,29,32).

What are the key properties of 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 522.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).