6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H17ClN6O — CID 45279679

IUPAC6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1cnc(N2CCCC2)nc1
InChIInChI=1S/C20H17ClN6O/c21-16-5-3-14(4-6-16)15-9-18-19(28)26(13-24-27(18)12-15)17-10-22-20(23-11-17)25-7-1-2-8-25/h3-6,9-13H,1-2,7-8H2
InChIKeyYEGYRVABSGJWAX-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.20
Rot. Bonds3

About 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279679) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279679
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1cnc(N2CCCC2)nc1
InChIInChI=1S/C20H17ClN6O/c21-16-5-3-14(4-6-16)15-9-18-19(28)26(13-24-27(18)12-15)17-10-22-20(23-11-17)25-7-1-2-8-25/h3-6,9-13H,1-2,7-8H2
InChIKeyYEGYRVABSGJWAX-UHFFFAOYSA-N
XLogP3.20
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279679) is 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1cnc(N2CCCC2)nc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YEGYRVABSGJWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-16-5-3-14(4-6-16)15-9-18-19(28)26(13-24-27(18)12-15)17-10-22-20(23-11-17)25-7-1-2-8-25/h3-6,9-13H,1-2,7-8H2.
What are the key properties of 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 392.85 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).