5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H24N6O2 — CID 118537431

IUPAC5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cccc(Cn5ccnc5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H24N6O2/c29-15-22-13-21(4-5-26(22)36-23-6-10-35-11-7-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-2-19(12-20)16-34-9-8-30-18-34/h1-5,8-9,12-14,17-18,23H,6-7,10-11,16H2,(H,31,32,33)
InChIKeyHSLJCXAGEGDBAU-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.97
Rot. Bonds6

About 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537431) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537431
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cccc(Cn5ccnc5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H24N6O2/c29-15-22-13-21(4-5-26(22)36-23-6-10-35-11-7-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-2-19(12-20)16-34-9-8-30-18-34/h1-5,8-9,12-14,17-18,23H,6-7,10-11,16H2,(H,31,32,33)
InChIKeyHSLJCXAGEGDBAU-UHFFFAOYSA-N
XLogP4.97
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-((Dimethylamino)methyl)-2-methylphenyl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile
CID 155788096
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
6-(3-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179850

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537431) is 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4cccc(Cn5ccnc5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HSLJCXAGEGDBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-15-22-13-21(4-5-26(22)36-23-6-10-35-11-7-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-2-19(12-20)16-34-9-8-30-18-34/h1-5,8-9,12-14,17-18,23H,6-7,10-11,16H2,(H,31,32,33).
What are the key properties of 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 476.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).