5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H15ClN8O — CID 73051811

IUPAC5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H15ClN8O/c21-13-6-9-28-16(13)20(30)29(12-4-2-1-3-5-12)18(26-28)14-7-8-27(14)19-15-17(23-10-22-15)24-11-25-19/h1-6,9-11,14H,7-8H2,(H,22,23,24,25)/t14-/m0/s1
InChIKeyLSDUTBYQWKVMQR-AWEZNQCLSA-N
MW418.85 g/mol
LogP2.76
Rot. Bonds3

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

5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73051811) has the molecular formula C20H15ClN8O and a molecular weight of 418.85 g/mol. Its IUPAC name is 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73051811
Molecular FormulaC20H15ClN8O
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H15ClN8O/c21-13-6-9-28-16(13)20(30)29(12-4-2-1-3-5-12)18(26-28)14-7-8-27(14)19-15-17(23-10-22-15)24-11-25-19/h1-6,9-11,14H,7-8H2,(H,22,23,24,25)/t14-/m0/s1
InChIKeyLSDUTBYQWKVMQR-AWEZNQCLSA-N
XLogP2.76
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73051811) is 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3nc[nH]c23)n1-c1ccccc1.
What is the InChIKey of 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LSDUTBYQWKVMQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15ClN8O/c21-13-6-9-28-16(13)20(30)29(12-4-2-1-3-5-12)18(26-28)14-7-8-27(14)19-15-17(23-10-22-15)24-11-25-19/h1-6,9-11,14H,7-8H2,(H,22,23,24,25)/t14-/m0/s1.
What are the key properties of 5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 418.85 g/mol, XLogP of 2.76, 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-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73051811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).