2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile

C20H15ClN8O — CID 90064110

IUPAC2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15ClN8O/c21-14-6-9-28-16(14)19(30)29(13-4-2-1-3-5-13)18(26-28)15-7-8-27(15)17-12(10-22)11-24-20(23)25-17/h1-6,9,11,15H,7-8H2,(H2,23,24,25)/t15-/m0/s1
InChIKeyUOPPKPSZIRYWNN-HNNXBMFYSA-N
MW418.85 g/mol
LogP2.33
Rot. Bonds3

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

2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 90064110) has the molecular formula C20H15ClN8O and a molecular weight of 418.85 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID90064110
Molecular FormulaC20H15ClN8O
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15ClN8O/c21-14-6-9-28-16(14)19(30)29(13-4-2-1-3-5-13)18(26-28)15-7-8-27(15)17-12(10-22)11-24-20(23)25-17/h1-6,9,11,15H,7-8H2,(H2,23,24,25)/t15-/m0/s1
InChIKeyUOPPKPSZIRYWNN-HNNXBMFYSA-N
XLogP2.33
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile (CID 90064110) is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is UOPPKPSZIRYWNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15ClN8O/c21-14-6-9-28-16(14)19(30)29(13-4-2-1-3-5-13)18(26-28)15-7-8-27(15)17-12(10-22)11-24-20(23)25-17/h1-6,9,11,15H,7-8H2,(H2,23,24,25)/t15-/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 418.85 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).