5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C21H18ClN7OS — CID 159839590

IUPAC5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3[nH]ccc23)n1-c1ccccc1.S
InChIInChI=1S/C21H16ClN7O.H2S/c22-15-7-11-28-17(15)21(30)29(13-4-2-1-3-5-13)20(26-28)16-8-10-27(16)19-14-6-9-23-18(14)24-12-25-19;/h1-7,9,11-12,16H,8,10H2,(H,23,24,25);1H2/t16-;/m0./s1
InChIKeyNOMXZTIDEJAGPI-NTISSMGPSA-N
MW451.94 g/mol
LogP3.47
Rot. Bonds3

About 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 159839590) has the molecular formula C21H18ClN7OS and a molecular weight of 451.94 g/mol. Its IUPAC name is 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID159839590
Molecular FormulaC21H18ClN7OS
Molecular Weight451.94 g/mol
Exact Mass451.10
IUPAC Name5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3[nH]ccc23)n1-c1ccccc1.S
InChIInChI=1S/C21H16ClN7O.H2S/c22-15-7-11-28-17(15)21(30)29(13-4-2-1-3-5-13)20(26-28)16-8-10-27(16)19-14-6-9-23-18(14)24-12-25-19;/h1-7,9,11-12,16H,8,10H2,(H,23,24,25);1H2/t16-;/m0./s1
InChIKeyNOMXZTIDEJAGPI-NTISSMGPSA-N
XLogP3.47
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051652
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
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
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051650
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
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-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445994
4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159780642
5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961338
4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118433633
2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159121552

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 159839590) is 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3[nH]ccc23)n1-c1ccccc1.S.
What is the InChIKey of 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is NOMXZTIDEJAGPI-NTISSMGPSA-N. The full InChI is InChI=1S/C21H16ClN7O.H2S/c22-15-7-11-28-17(15)21(30)29(13-4-2-1-3-5-13)20(26-28)16-8-10-27(16)19-14-6-9-23-18(14)24-12-25-19;/h1-7,9,11-12,16H,8,10H2,(H,23,24,25);1H2/t16-;/m0./s1.
What are the key properties of 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 451.94 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 159839590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).