5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C22H19ClN8OS — CID 158128843

IUPAC5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@H]2N(c3ncnc4nc[nH]c34)CC23CC3)n1-c1ccccc1.S
InChIInChI=1S/C22H17ClN8O.H2S/c23-14-6-9-30-16(14)21(32)31(13-4-2-1-3-5-13)20(28-30)17-22(7-8-22)10-29(17)19-15-18(25-11-24-15)26-12-27-19;/h1-6,9,11-12,17H,7-8,10H2,(H,24,25,26,27);1H2/t17-;/m1./s1
InChIKeyFSNBQUPRAZUGBG-UNTBIKODSA-N
MW478.97 g/mol
LogP3.26
Rot. Bonds3

About 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 158128843) has the molecular formula C22H19ClN8OS and a molecular weight of 478.97 g/mol. Its IUPAC name is 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID158128843
Molecular FormulaC22H19ClN8OS
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC Name5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@H]2N(c3ncnc4nc[nH]c34)CC23CC3)n1-c1ccccc1.S
InChIInChI=1S/C22H17ClN8O.H2S/c23-14-6-9-30-16(14)21(32)31(13-4-2-1-3-5-13)20(28-30)17-22(7-8-22)10-29(17)19-15-18(25-11-24-15)26-12-27-19;/h1-6,9,11-12,17H,7-8,10H2,(H,24,25,26,27);1H2/t17-;/m1./s1
InChIKeyFSNBQUPRAZUGBG-UNTBIKODSA-N
XLogP3.26
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane with MolForge

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Related Compounds

5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144558109
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-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158446003
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
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
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
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-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)-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
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
5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557880

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 158128843) is 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is O=c1c2c(Cl)ccn2nc([C@H]2N(c3ncnc4nc[nH]c34)CC23CC3)n1-c1ccccc1.S.
What is the InChIKey of 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is FSNBQUPRAZUGBG-UNTBIKODSA-N. The full InChI is InChI=1S/C22H17ClN8O.H2S/c23-14-6-9-30-16(14)21(32)31(13-4-2-1-3-5-13)20(28-30)17-22(7-8-22)10-29(17)19-15-18(25-11-24-15)26-12-27-19;/h1-6,9,11-12,17H,7-8,10H2,(H,24,25,26,27);1H2/t17-;/m1./s1.
What are the key properties of 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 478.97 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 5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 158128843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).