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

C21H21N7O2 — CID 130363066

IUPAC7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H21N7O2/c1-13(29)27-8-7-26(20(30)21(27,2)3)16-6-4-5-14(9-16)17-10-15(11-22)18-19(23)24-12-25-28(17)18/h4-6,9-10,12H,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyMDKVYZZHQMKYIY-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.82
Rot. Bonds2

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

7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 130363066) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-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)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID130363066
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H21N7O2/c1-13(29)27-8-7-26(20(30)21(27,2)3)16-6-4-5-14(9-16)17-10-15(11-22)18-19(23)24-12-25-28(17)18/h4-6,9-10,12H,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyMDKVYZZHQMKYIY-UHFFFAOYSA-N
XLogP1.82
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.82
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)phenyl]-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)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 130363066) is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-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)phenyl]-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)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is CC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is MDKVYZZHQMKYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13(29)27-8-7-26(20(30)21(27,2)3)16-6-4-5-14(9-16)17-10-15(11-22)18-19(23)24-12-25-28(17)18/h4-6,9-10,12H,7-8H2,1-3H3,(H2,23,24,25).
What are the key properties of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 1.82, 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)phenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 130363066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).