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

C21H18F2N8OS — CID 161068752

IUPAC5-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
SMILESO=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1.S
InChIInChI=1S/C21H16F2N8O.H2S/c22-12-3-1-4-13(9-12)31-19(28-30-8-6-14(23)17(30)21(31)32)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);1H2/t15-;/m0./s1
InChIKeyUEJMGCRRGNGZKY-RSAXXLAASA-N
MW468.49 g/mol
LogP2.88
Rot. Bonds3

About 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

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 (PubChem CID 161068752) has the molecular formula C21H18F2N8OS and a molecular weight of 468.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161068752
Molecular FormulaC21H18F2N8OS
Molecular Weight468.49 g/mol
Exact Mass468.13
IUPAC Name5-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
SMILESO=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1.S
InChIInChI=1S/C21H16F2N8O.H2S/c22-12-3-1-4-13(9-12)31-19(28-30-8-6-14(23)17(30)21(31)32)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);1H2/t15-;/m0./s1
InChIKeyUEJMGCRRGNGZKY-RSAXXLAASA-N
XLogP2.88
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123594169
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
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-(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-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
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;sulfane
CID 158446003
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
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
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
5-chloro-3-(cyclopropylmethyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159978482
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 155546330
5-chloro-2-[(2S)-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051817

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1.S.
What is the InChIKey of 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?
The InChIKey is UEJMGCRRGNGZKY-RSAXXLAASA-N. The full InChI is InChI=1S/C21H16F2N8O.H2S/c22-12-3-1-4-13(9-12)31-19(28-30-8-6-14(23)17(30)21(31)32)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);1H2/t15-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 468.49 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161068752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).