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

C21H16ClFN8O — CID 73052137

IUPAC5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1
InChIInChI=1S/C21H16ClFN8O/c22-14-6-8-30-17(14)21(32)31(13-4-1-3-12(23)9-13)19(28-30)15-5-2-7-29(15)20-16-18(25-10-24-16)26-11-27-20/h1,3-4,6,8-11,15H,2,5,7H2,(H,24,25,26,27)/t15-/m0/s1
InChIKeyVSYBLIHWVCIUHC-HNNXBMFYSA-N
MW450.87 g/mol
LogP3.29
Rot. Bonds3

About 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73052137) has the molecular formula C21H16ClFN8O and a molecular weight of 450.87 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73052137
Molecular FormulaC21H16ClFN8O
Molecular Weight450.87 g/mol
Exact Mass450.11
IUPAC Name5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1
InChIInChI=1S/C21H16ClFN8O/c22-14-6-8-30-17(14)21(32)31(13-4-1-3-12(23)9-13)19(28-30)15-5-2-7-29(15)20-16-18(25-10-24-16)26-11-27-20/h1,3-4,6,8-11,15H,2,5,7H2,(H,24,25,26,27)/t15-/m0/s1
InChIKeyVSYBLIHWVCIUHC-HNNXBMFYSA-N
XLogP3.29
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73052137) is 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VSYBLIHWVCIUHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16ClFN8O/c22-14-6-8-30-17(14)21(32)31(13-4-1-3-12(23)9-13)19(28-30)15-5-2-7-29(15)20-16-18(25-10-24-16)26-11-27-20/h1,3-4,6,8-11,15H,2,5,7H2,(H,24,25,26,27)/t15-/m0/s1.
What are the key properties of 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 450.87 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).