7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C22H23N7O2 — CID 130363530

IUPAC7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
InChIInChI=1S/C22H23N7O2/c1-13-5-6-15(18-10-16(11-23)19-20(24)25-12-26-29(18)19)9-17(13)27-7-8-28(14(2)30)22(3,4)21(27)31/h5-6,9-10,12H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyLBVQWYUIZYYBFA-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.13
Rot. Bonds2

About 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 130363530) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID130363530
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
InChIInChI=1S/C22H23N7O2/c1-13-5-6-15(18-10-16(11-23)19-20(24)25-12-26-29(18)19)9-17(13)27-7-8-28(14(2)30)22(3,4)21(27)31/h5-6,9-10,12H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyLBVQWYUIZYYBFA-UHFFFAOYSA-N
XLogP2.13
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 130363530) is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is CC(=O)N1CCN(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C.
What is the InChIKey of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is LBVQWYUIZYYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13-5-6-15(18-10-16(11-23)19-20(24)25-12-26-29(18)19)9-17(13)27-7-8-28(14(2)30)22(3,4)21(27)31/h5-6,9-10,12H,7-8H2,1-4H3,(H2,24,25,26).
What are the key properties of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 130363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).