2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile

C21H22ClN7O — CID 130363590

IUPAC2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)CC1(C)C
InChIInChI=1S/C21H22ClN7O/c1-13(30)28-7-6-27(11-21(28,2)3)17-8-14(4-5-15(17)10-23)18-9-16(22)19-20(24)25-12-26-29(18)19/h4-5,8-9,12H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyFWPWRQNRBGHSQM-UHFFFAOYSA-N
MW423.91 g/mol
LogP2.95
Rot. Bonds2

About 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile

2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile (PubChem CID 130363590) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
PubChem CID130363590
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)CC1(C)C
InChIInChI=1S/C21H22ClN7O/c1-13(30)28-7-6-27(11-21(28,2)3)17-8-14(4-5-15(17)10-23)18-9-16(22)19-20(24)25-12-26-29(18)19/h4-5,8-9,12H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyFWPWRQNRBGHSQM-UHFFFAOYSA-N
XLogP2.95
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile?
The IUPAC name of 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) is 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile.
What is the SMILES notation for 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile?
The canonical SMILES for 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile is CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)CC1(C)C.
What is the InChIKey of 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile?
The InChIKey is FWPWRQNRBGHSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13(30)28-7-6-27(11-21(28,2)3)17-8-14(4-5-15(17)10-23)18-9-16(22)19-20(24)25-12-26-29(18)19/h4-5,8-9,12H,6-7,11H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile?
2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile has a molecular weight of 423.91 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,3-dimethylpiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile is sourced from PubChem (CID 130363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).