1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile

C31H32FN7O2 — CID 71008074

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCN(C)CCNc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1
InChIInChI=1S/C31H32FN7O2/c1-31(2,3)21-13-19-16-35-39(30(41)28(19)24(32)14-21)26-8-6-7-25(23(26)18-40)38-17-20(15-33)22-9-10-27(36-29(22)38)34-11-12-37(4)5/h6-10,13-14,16-17,40H,11-12,18H2,1-5H3,(H,34,36)
InChIKeyFSVOFWLXAKJGOU-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.50
Rot. Bonds7

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 71008074) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID71008074
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCN(C)CCNc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1
InChIInChI=1S/C31H32FN7O2/c1-31(2,3)21-13-19-16-35-39(30(41)28(19)24(32)14-21)26-8-6-7-25(23(26)18-40)38-17-20(15-33)22-9-10-27(36-29(22)38)34-11-12-37(4)5/h6-10,13-14,16-17,40H,11-12,18H2,1-5H3,(H,34,36)
InChIKeyFSVOFWLXAKJGOU-UHFFFAOYSA-N
XLogP4.50
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 71008074) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile is CN(C)CCNc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is FSVOFWLXAKJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-31(2,3)21-13-19-16-35-39(30(41)28(19)24(32)14-21)26-8-6-7-25(23(26)18-40)38-17-20(15-33)22-9-10-27(36-29(22)38)34-11-12-37(4)5/h6-10,13-14,16-17,40H,11-12,18H2,1-5H3,(H,34,36).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 553.64 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 71008074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).