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

C21H19ClN8OS — CID 161196933

IUPAC3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1.S
InChIInChI=1S/C21H17ClN8O.H2S/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);1H2/t15-;/m0./s1
InChIKeyUULUKFACZCEZMC-RSAXXLAASA-N
MW466.96 g/mol
LogP3.26
Rot. Bonds3

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

3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 161196933) has the molecular formula C21H19ClN8OS and a molecular weight of 466.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID161196933
Molecular FormulaC21H19ClN8OS
Molecular Weight466.96 g/mol
Exact Mass466.11
IUPAC Name3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1.S
InChIInChI=1S/C21H17ClN8O.H2S/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);1H2/t15-;/m0./s1
InChIKeyUULUKFACZCEZMC-RSAXXLAASA-N
XLogP3.26
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.26
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-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123594169
3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
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
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
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-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-[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
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
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
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
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-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 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) is 3-(3-chlorophenyl)-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 3-(3-chlorophenyl)-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 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is O=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1.S.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is UULUKFACZCEZMC-RSAXXLAASA-N. The full InChI is InChI=1S/C21H17ClN8O.H2S/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);1H2/t15-;/m0./s1.
What are the key properties of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
3-(3-chlorophenyl)-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 466.96 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-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 161196933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).