2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H17ClN8O2S — CID 118478052

IUPAC2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C19H17ClN8O2S/c1-31(30)13-10-23-19(21)24-17(13)26-8-6-12(26)16-25-27-9-5-11(20)15(27)18(29)28(16)14-4-2-3-7-22-14/h2-5,7,9-10,12H,6,8H2,1H3,(H2,21,23,24)/t12-,31?/m0/s1
InChIKeyZDUURQBNQDMBSI-VBQJXAALSA-N
MW456.92 g/mol
LogP1.59
Rot. Bonds4

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

2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118478052) has the molecular formula C19H17ClN8O2S and a molecular weight of 456.92 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118478052
Molecular FormulaC19H17ClN8O2S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCS(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C19H17ClN8O2S/c1-31(30)13-10-23-19(21)24-17(13)26-8-6-12(26)16-25-27-9-5-11(20)15(27)18(29)28(16)14-4-2-3-7-22-14/h2-5,7,9-10,12H,6,8H2,1H3,(H2,21,23,24)/t12-,31?/m0/s1
InChIKeyZDUURQBNQDMBSI-VBQJXAALSA-N
XLogP1.59
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 51.59
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-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118478052) is 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CS(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1.
What is the InChIKey of 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZDUURQBNQDMBSI-VBQJXAALSA-N. The full InChI is InChI=1S/C19H17ClN8O2S/c1-31(30)13-10-23-19(21)24-17(13)26-8-6-12(26)16-25-27-9-5-11(20)15(27)18(29)28(16)14-4-2-3-7-22-14/h2-5,7,9-10,12H,6,8H2,1H3,(H2,21,23,24)/t12-,31?/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 456.92 g/mol, XLogP of 1.59, 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-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118478052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).