4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one

C19H20ClN5O2 — CID 130363139

IUPAC4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
SMILESCC1CN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1
InChIInChI=1S/C19H20ClN5O2/c1-11-9-24(18(26)19(2,3)27-11)13-6-4-5-12(7-13)15-8-14(20)16-17(21)22-10-23-25(15)16/h4-8,10-11H,9H2,1-3H3,(H2,21,22,23)
InChIKeyIJFAJZVYVBYDLV-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.16
Rot. Bonds2

About 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one

4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one (PubChem CID 130363139) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one.

Molecular Properties

Compound Name4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
PubChem CID130363139
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
SMILESCC1CN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1
InChIInChI=1S/C19H20ClN5O2/c1-11-9-24(18(26)19(2,3)27-11)13-6-4-5-12(7-13)15-8-14(20)16-17(21)22-10-23-25(15)16/h4-8,10-11H,9H2,1-3H3,(H2,21,22,23)
InChIKeyIJFAJZVYVBYDLV-UHFFFAOYSA-N
XLogP3.16
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363269
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile
CID 130363635
4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
CID 137211086
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
1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363731
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
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130362852
1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
3,3-dimethyl-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenyl]azetidin-2-one
CID 3714506
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
4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130363527

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one?
The IUPAC name of 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one (CID 130363139) is 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one.
What is the SMILES notation for 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one?
The canonical SMILES for 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one is CC1CN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1.
What is the InChIKey of 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one?
The InChIKey is IJFAJZVYVBYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11-9-24(18(26)19(2,3)27-11)13-6-4-5-12(7-13)15-8-14(20)16-17(21)22-10-23-25(15)16/h4-8,10-11H,9H2,1-3H3,(H2,21,22,23).
What are the key properties of 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one?
4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one has a molecular weight of 385.86 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one is sourced from PubChem (CID 130363139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).