7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H21FN6O2 — CID 71008407

IUPAC7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5cncnc54)c3CO)ncc2c1
InChIInChI=1S/C26H21FN6O2/c1-26(2,3)17-7-15-10-31-33(25(35)23(15)20(27)8-17)22-6-4-5-21(19(22)13-34)32-12-16(9-28)18-11-29-14-30-24(18)32/h4-8,10-12,14,34H,13H2,1-3H3
InChIKeyYNCFOFPRLGYINM-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.92
Rot. Bonds3

About 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 71008407) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID71008407
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5cncnc54)c3CO)ncc2c1
InChIInChI=1S/C26H21FN6O2/c1-26(2,3)17-7-15-10-31-33(25(35)23(15)20(27)8-17)22-6-4-5-21(19(22)13-34)32-12-16(9-28)18-11-29-14-30-24(18)32/h4-8,10-12,14,34H,13H2,1-3H3
InChIKeyYNCFOFPRLGYINM-UHFFFAOYSA-N
XLogP3.92
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 71008407) is 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5cncnc54)c3CO)ncc2c1.
What is the InChIKey of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YNCFOFPRLGYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-26(2,3)17-7-15-10-31-33(25(35)23(15)20(27)8-17)22-6-4-5-21(19(22)13-34)32-12-16(9-28)18-11-29-14-30-24(18)32/h4-8,10-12,14,34H,13H2,1-3H3.
What are the key properties of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 468.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71008407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).