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

C21H16ClN7O — CID 118445929

IUPAC2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN7O/c1-2-13-12-24-21(23)25-18(13)27-10-9-16(27)19-26-28-11-8-15(22)17(28)20(30)29(19)14-6-4-3-5-7-14/h1,3-8,11-12,16H,9-10H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyCVIFGDYGWAWSLU-INIZCTEOSA-N
MW417.86 g/mol
LogP2.44
Rot. Bonds3

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

2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445929) has the molecular formula C21H16ClN7O and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-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-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445929
Molecular FormulaC21H16ClN7O
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN7O/c1-2-13-12-24-21(23)25-18(13)27-10-9-16(27)19-26-28-11-8-15(22)17(28)20(30)29(19)14-6-4-3-5-7-14/h1,3-8,11-12,16H,9-10H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyCVIFGDYGWAWSLU-INIZCTEOSA-N
XLogP2.44
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-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-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445929) is 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-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-ethynylpyrimidin-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-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CVIFGDYGWAWSLU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClN7O/c1-2-13-12-24-21(23)25-18(13)27-10-9-16(27)19-26-28-11-8-15(22)17(28)20(30)29(19)14-6-4-3-5-7-14/h1,3-8,11-12,16H,9-10H2,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 417.86 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-5-ethynylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).