3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H17FN8O — CID 123594169

IUPAC3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1
InChIInChI=1S/C21H17FN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26)
InChIKeyFXYSHFLLKMTCTC-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.63
Rot. Bonds3

About 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 123594169) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID123594169
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1
InChIInChI=1S/C21H17FN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26)
InChIKeyFXYSHFLLKMTCTC-UHFFFAOYSA-N
XLogP2.63
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161196933
3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
5-fluoro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161068752
2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159391912
4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 118446040
4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051486
4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118468920
4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 73051647
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 155546330
5-chloro-2-[1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123160248
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052606

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 123594169) is 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FXYSHFLLKMTCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26).
What are the key properties of 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 416.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 123594169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).