4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H18N8O — CID 90034215

IUPAC4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC=Cc1ccn2nc([C@@H]3CCN3c3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H18N8O/c1-2-15-8-11-31-20(15)24(33)32(17-6-4-3-5-7-17)22(29-31)18-9-10-30(18)23-19-16(12-25)13-26-21(19)27-14-28-23/h2-8,11,13-14,18H,1,9-10H2,(H,26,27,28)/t18-/m0/s1
InChIKeyVZEQRJZIHBZYNE-SFHVURJKSA-N
MW434.46 g/mol
LogP3.22
Rot. Bonds4

About 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 90034215) has the molecular formula C24H18N8O and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID90034215
Molecular FormulaC24H18N8O
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Name4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC=Cc1ccn2nc([C@@H]3CCN3c3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H18N8O/c1-2-15-8-11-31-20(15)24(33)32(17-6-4-3-5-7-17)22(29-31)18-9-10-30(18)23-19-16(12-25)13-26-21(19)27-14-28-23/h2-8,11,13-14,18H,1,9-10H2,(H,26,27,28)/t18-/m0/s1
InChIKeyVZEQRJZIHBZYNE-SFHVURJKSA-N
XLogP3.22
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 90034215) is 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C=Cc1ccn2nc([C@@H]3CCN3c3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VZEQRJZIHBZYNE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18N8O/c1-2-15-8-11-31-20(15)24(33)32(17-6-4-3-5-7-17)22(29-31)18-9-10-30(18)23-19-16(12-25)13-26-21(19)27-14-28-23/h2-8,11,13-14,18H,1,9-10H2,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 434.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90034215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).