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

C21H18ClN7O2 — CID 118446049

IUPAC2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18ClN7O2/c1-12(30)14-11-24-21(23)25-18(14)27-9-8-16(27)19-26-28-10-7-15(22)17(28)20(31)29(19)13-5-3-2-4-6-13/h2-7,10-11,16H,8-9H2,1H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyWEHWXEIMYUDVOQ-INIZCTEOSA-N
MW435.88 g/mol
LogP2.66
Rot. Bonds4

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

2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118446049) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118446049
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18ClN7O2/c1-12(30)14-11-24-21(23)25-18(14)27-9-8-16(27)19-26-28-10-7-15(22)17(28)20(31)29(19)13-5-3-2-4-6-13/h2-7,10-11,16H,8-9H2,1H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyWEHWXEIMYUDVOQ-INIZCTEOSA-N
XLogP2.66
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-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-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118446049) is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-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-(5-acetyl-2-aminopyrimidin-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-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WEHWXEIMYUDVOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-12(30)14-11-24-21(23)25-18(14)27-9-8-16(27)19-26-28-10-7-15(22)17(28)20(31)29(19)13-5-3-2-4-6-13/h2-7,10-11,16H,8-9H2,1H3,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 435.88 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118446049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).