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

C21H18ClFN8OS — CID 158446003

IUPAC5-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
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2nc(F)nc3nc[nH]c23)n1-c1ccccc1.S
InChIInChI=1S/C21H16ClFN8O.H2S/c22-13-8-10-30-16(13)20(32)31(12-5-2-1-3-6-12)18(28-30)14-7-4-9-29(14)19-15-17(25-11-24-15)26-21(23)27-19;/h1-3,5-6,8,10-11,14H,4,7,9H2,(H,24,25,26,27);1H2/t14-;/m0./s1
InChIKeyHDKCETMZOXBSAF-UQKRIMTDSA-N
MW484.95 g/mol
LogP3.40
Rot. Bonds3

About 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

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 (PubChem CID 158446003) has the molecular formula C21H18ClFN8OS and a molecular weight of 484.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158446003
Molecular FormulaC21H18ClFN8OS
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Name5-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
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2nc(F)nc3nc[nH]c23)n1-c1ccccc1.S
InChIInChI=1S/C21H16ClFN8O.H2S/c22-13-8-10-30-16(13)20(32)31(12-5-2-1-3-6-12)18(28-30)14-7-4-9-29(14)19-15-17(25-11-24-15)26-21(23)27-19;/h1-3,5-6,8,10-11,14H,4,7,9H2,(H,24,25,26,27);1H2/t14-;/m0./s1
InChIKeyHDKCETMZOXBSAF-UQKRIMTDSA-N
XLogP3.40
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2nc(F)nc3nc[nH]c23)n1-c1ccccc1.S.
What is the InChIKey of 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?
The InChIKey is HDKCETMZOXBSAF-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H16ClFN8O.H2S/c22-13-8-10-30-16(13)20(32)31(12-5-2-1-3-6-12)18(28-30)14-7-4-9-29(14)19-15-17(25-11-24-15)26-21(23)27-19;/h1-3,5-6,8,10-11,14H,4,7,9H2,(H,24,25,26,27);1H2/t14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 484.95 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158446003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).