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

C23H24ClN7O4S — CID 130363438

IUPAC4-(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
SMILESC[C@H]1CN(C(=O)CS(C)(=O)=O)C(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIInChI=1S/C23H24ClN7O4S/c1-13-10-29(19(32)11-36(4,34)35)23(2,3)22(33)30(13)17-7-14(5-6-15(17)9-25)18-8-16(24)20-21(26)27-12-28-31(18)20/h5-8,12-13H,10-11H2,1-4H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyAMCBJLGFWBNMTM-ZDUSSCGKSA-N
MW530.01 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 130363438) has the molecular formula C23H24ClN7O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID130363438
Molecular FormulaC23H24ClN7O4S
Molecular Weight530.01 g/mol
Exact Mass529.13
IUPAC Name4-(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
SMILESC[C@H]1CN(C(=O)CS(C)(=O)=O)C(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIInChI=1S/C23H24ClN7O4S/c1-13-10-29(19(32)11-36(4,34)35)23(2,3)22(33)30(13)17-7-14(5-6-15(17)9-25)18-8-16(24)20-21(26)27-12-28-31(18)20/h5-8,12-13H,10-11H2,1-4H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyAMCBJLGFWBNMTM-ZDUSSCGKSA-N
XLogP1.89
TPSA154.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.01
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
CID 130363590
(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
(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
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
CID 130362989
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C(=O)CS(C)(=O)=O)C(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N.
What is the InChIKey of 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?
The InChIKey is AMCBJLGFWBNMTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24ClN7O4S/c1-13-10-29(19(32)11-36(4,34)35)23(2,3)22(33)30(13)17-7-14(5-6-15(17)9-25)18-8-16(24)20-21(26)27-12-28-31(18)20/h5-8,12-13H,10-11H2,1-4H3,(H2,26,27,28)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.01 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130363438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).