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

C20H21ClN6O2 — CID 130363211

IUPAC4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C20H21ClN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyOPFFFTZIWQSCID-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.61
Rot. Bonds2

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

4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363211) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363211
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C20H21ClN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyOPFFFTZIWQSCID-UHFFFAOYSA-N
XLogP2.61
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363211) is 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is OPFFFTZIWQSCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 412.88 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).