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4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile

C30H26FN7O2 — CID 159418434

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIInChI=1S/C30H26FN7O2/c1-2-37-15-17(10-21(37)14-32)11-26-34-28(36-30(33)35-26)22-4-3-5-25(23(22)16-39)38-9-8-19-12-20(18-6-7-18)13-24(31)27(19)29(38)40/h3-5,8-10,12-13,15,18,39H,2,6-7,11,16H2,1H3,(H2,33,34,35,36)
InChIKeyLPLPMMSHRUHHCN-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.22
Rot. Bonds7

About 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile (PubChem CID 159418434) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
PubChem CID159418434
Molecular FormulaC30H26FN7O2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC Name4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIInChI=1S/C30H26FN7O2/c1-2-37-15-17(10-21(37)14-32)11-26-34-28(36-30(33)35-26)22-4-3-5-25(23(22)16-39)38-9-8-19-12-20(18-6-7-18)13-24(31)27(19)29(38)40/h3-5,8-10,12-13,15,18,39H,2,6-7,11,16H2,1H3,(H2,33,34,35,36)
InChIKeyLPLPMMSHRUHHCN-UHFFFAOYSA-N
XLogP4.22
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile (CID 159418434) is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile is CCn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N.
What is the InChIKey of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The InChIKey is LPLPMMSHRUHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-2-37-15-17(10-21(37)14-32)11-26-34-28(36-30(33)35-26)22-4-3-5-25(23(22)16-39)38-9-8-19-12-20(18-6-7-18)13-24(31)27(19)29(38)40/h3-5,8-10,12-13,15,18,39H,2,6-7,11,16H2,1H3,(H2,33,34,35,36).
What are the key properties of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile has a molecular weight of 535.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile is sourced from PubChem (CID 159418434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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