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

C24H26N8O2 — CID 130363101

IUPAC4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C24H26N8O2/c1-15(33)31-9-8-30(23(34)24(31,2)3)18-7-5-6-16(10-18)20-11-19(17-12-27-29(4)13-17)21-22(25)26-14-28-32(20)21/h5-7,10-14H,8-9H2,1-4H3,(H2,25,26,28)
InChIKeyGBOZAPWLJLXXGT-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.35
Rot. Bonds3

About 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363101) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363101
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C24H26N8O2/c1-15(33)31-9-8-30(23(34)24(31,2)3)18-7-5-6-16(10-18)20-11-19(17-12-27-29(4)13-17)21-22(25)26-14-28-32(20)21/h5-7,10-14H,8-9H2,1-4H3,(H2,25,26,28)
InChIKeyGBOZAPWLJLXXGT-UHFFFAOYSA-N
XLogP2.35
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363101) is 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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(C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is GBOZAPWLJLXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-15(33)31-9-8-30(23(34)24(31,2)3)18-7-5-6-16(10-18)20-11-19(17-12-27-29(4)13-17)21-22(25)26-14-28-32(20)21/h5-7,10-14H,8-9H2,1-4H3,(H2,25,26,28).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 458.53 g/mol, XLogP of 2.35, 3 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-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).