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

C26H28N8O2 — CID 130363746

IUPAC4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C26H28N8O2/c1-16(35)32-12-11-31(25(36)26(32,2)3)19-6-4-5-17(13-19)22-14-20(23-24(27)28-15-30-34(22)23)21-9-10-29-33(21)18-7-8-18/h4-6,9-10,13-15,18H,7-8,11-12H2,1-3H3,(H2,27,28,30)
InChIKeyOMLDLYZJTZFVBC-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.15
Rot. Bonds4

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

4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363746) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363746
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C26H28N8O2/c1-16(35)32-12-11-31(25(36)26(32,2)3)19-6-4-5-17(13-19)22-14-20(23-24(27)28-15-30-34(22)23)21-9-10-29-33(21)18-7-8-18/h4-6,9-10,13-15,18H,7-8,11-12H2,1-3H3,(H2,27,28,30)
InChIKeyOMLDLYZJTZFVBC-UHFFFAOYSA-N
XLogP3.15
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-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-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363746) is 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-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-(2-cyclopropylpyrazol-3-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-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is OMLDLYZJTZFVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-16(35)32-12-11-31(25(36)26(32,2)3)19-6-4-5-17(13-19)22-14-20(23-24(27)28-15-30-34(22)23)21-9-10-29-33(21)18-7-8-18/h4-6,9-10,13-15,18H,7-8,11-12H2,1-3H3,(H2,27,28,30).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).