2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H18ClN7O3S — CID 155533587

IUPAC2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18ClN7O3S/c1-32(30,31)15-11-23-20(22)24-18(15)26-9-8-14(26)17-25-27-10-7-13(21)16(27)19(29)28(17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyGFYRBROPIXWSFE-AWEZNQCLSA-N
MW471.93 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155533587) has the molecular formula C20H18ClN7O3S and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID155533587
Molecular FormulaC20H18ClN7O3S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC Name2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18ClN7O3S/c1-32(30,31)15-11-23-20(22)24-18(15)26-9-8-14(26)17-25-27-10-7-13(21)16(27)19(29)28(17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyGFYRBROPIXWSFE-AWEZNQCLSA-N
XLogP1.87
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 155533587) is 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CS(=O)(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GFYRBROPIXWSFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClN7O3S/c1-32(30,31)15-11-23-20(22)24-18(15)26-9-8-14(26)17-25-27-10-7-13(21)16(27)19(29)28(17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H2,22,23,24)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 471.93 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-5-methylsulfonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155533587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).