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

C19H21ClN8OS — CID 159978482

IUPAC5-chloro-3-(cyclopropylmethyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1CC1CC1.S
InChIInChI=1S/C19H19ClN8O.H2S/c20-12-5-7-28-15(12)19(29)27(8-11-3-4-11)17(25-28)13-2-1-6-26(13)18-14-16(22-9-21-14)23-10-24-18;/h5,7,9-11,13H,1-4,6,8H2,(H,21,22,23,24);1H2/t13-;/m0./s1
InChIKeyOFLQIJMRBZRPPP-ZOWNYOTGSA-N
MW444.95 g/mol
LogP2.68
Rot. Bonds4

About 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

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 (PubChem CID 159978482) has the molecular formula C19H21ClN8OS and a molecular weight of 444.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-3-(cyclopropylmethyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID159978482
Molecular FormulaC19H21ClN8OS
Molecular Weight444.95 g/mol
Exact Mass444.12
IUPAC Name5-chloro-3-(cyclopropylmethyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1CC1CC1.S
InChIInChI=1S/C19H19ClN8O.H2S/c20-12-5-7-28-15(12)19(29)27(8-11-3-4-11)17(25-28)13-2-1-6-26(13)18-14-16(22-9-21-14)23-10-24-18;/h5,7,9-11,13H,1-4,6,8H2,(H,21,22,23,24);1H2/t13-;/m0./s1
InChIKeyOFLQIJMRBZRPPP-ZOWNYOTGSA-N
XLogP2.68
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90032780
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
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-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
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
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
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1CC1CC1.S.
What is the InChIKey of 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?
The InChIKey is OFLQIJMRBZRPPP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H19ClN8O.H2S/c20-12-5-7-28-15(12)19(29)27(8-11-3-4-11)17(25-28)13-2-1-6-26(13)18-14-16(22-9-21-14)23-10-24-18;/h5,7,9-11,13H,1-4,6,8H2,(H,21,22,23,24);1H2/t13-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 444.95 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159978482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).