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

C23H23N7O2 — CID 72949385

IUPAC2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1C[C@H](C)[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H23N7O2/c1-13-9-10-29-19(13)22(32)30(16-7-5-4-6-8-16)21(27-29)18-14(2)12-28(18)20-17(15(3)31)11-25-23(24)26-20/h4-11,14,18H,12H2,1-3H3,(H2,24,25,26)/t14-,18-/m0/s1
InChIKeyPQJMJRWPOMHASV-KSSFIOAISA-N
MW429.48 g/mol
LogP2.57
Rot. Bonds4

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

2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 72949385) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID72949385
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1C[C@H](C)[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H23N7O2/c1-13-9-10-29-19(13)22(32)30(16-7-5-4-6-8-16)21(27-29)18-14(2)12-28(18)20-17(15(3)31)11-25-23(24)26-20/h4-11,14,18H,12H2,1-3H3,(H2,24,25,26)/t14-,18-/m0/s1
InChIKeyPQJMJRWPOMHASV-KSSFIOAISA-N
XLogP2.57
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 72949385) is 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1cnc(N)nc1N1C[C@H](C)[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PQJMJRWPOMHASV-KSSFIOAISA-N. The full InChI is InChI=1S/C23H23N7O2/c1-13-9-10-29-19(13)22(32)30(16-7-5-4-6-8-16)21(27-29)18-14(2)12-28(18)20-17(15(3)31)11-25-23(24)26-20/h4-11,14,18H,12H2,1-3H3,(H2,24,25,26)/t14-,18-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 429.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 72949385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).