7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C23H25N7O4S — CID 130363259

IUPAC7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIInChI=1S/C23H25N7O4S/c1-13-11-28(14(2)31)23(3,4)22(32)29(13)18-8-15(6-7-19(18)35(5,33)34)17-9-16(10-24)20-21(25)26-12-27-30(17)20/h6-9,12-13H,11H2,1-5H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyDLXBXHIFZAZAOM-ZDUSSCGKSA-N
MW495.57 g/mol
LogP1.62
Rot. Bonds3

About 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 130363259) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID130363259
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIInChI=1S/C23H25N7O4S/c1-13-11-28(14(2)31)23(3,4)22(32)29(13)18-8-15(6-7-19(18)35(5,33)34)17-9-16(10-24)20-21(25)26-12-27-30(17)20/h6-9,12-13H,11H2,1-5H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyDLXBXHIFZAZAOM-ZDUSSCGKSA-N
XLogP1.62
TPSA154.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Related Compounds

(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363109
2-(4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
CID 130363105
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene
CID 145068557
4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(6S)-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)-2-oxopiperazin-1-yl]benzonitrile
CID 130363438
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363309
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
7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363230
1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 130363252
4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
CID 130363303
2-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
CID 130363453
2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
CID 130362974
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[4-[(2S)-2-hydroxypropanoyl]-3,3-dimethyl-2-oxopiperazin-1-yl]benzonitrile
CID 130363652

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 130363259) is 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is CC(=O)N1C[C@H](C)N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C.
What is the InChIKey of 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is DLXBXHIFZAZAOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-13-11-28(14(2)31)23(3,4)22(32)29(13)18-8-15(6-7-19(18)35(5,33)34)17-9-16(10-24)20-21(25)26-12-27-30(17)20/h6-9,12-13H,11H2,1-5H3,(H2,25,26,27)/t13-/m0/s1.
What are the key properties of 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 495.57 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 130363259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).