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

C21H23ClN6O2 — CID 130363298

IUPAC4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
InChIInChI=1S/C21H23ClN6O2/c1-12-5-6-14(17-10-15(22)18-19(23)24-11-25-28(17)18)9-16(12)26-7-8-27(13(2)29)21(3,4)20(26)30/h5-6,9-11H,7-8H2,1-4H3,(H2,23,24,25)
InChIKeyLDWOPDNBKVJPIC-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.91
Rot. Bonds2

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

4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363298) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363298
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
InChIInChI=1S/C21H23ClN6O2/c1-12-5-6-14(17-10-15(22)18-19(23)24-11-25-28(17)18)9-16(12)26-7-8-27(13(2)29)21(3,4)20(26)30/h5-6,9-11H,7-8H2,1-4H3,(H2,23,24,25)
InChIKeyLDWOPDNBKVJPIC-UHFFFAOYSA-N
XLogP2.91
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one (CID 130363298) is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is LDWOPDNBKVJPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-12-5-6-14(17-10-15(22)18-19(23)24-11-25-28(17)18)9-16(12)26-7-8-27(13(2)29)21(3,4)20(26)30/h5-6,9-11H,7-8H2,1-4H3,(H2,23,24,25).
What are the key properties of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 426.91 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).