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

C28H24N6O2 — CID 118537723

IUPAC5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(Cn5ccnc5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H24N6O2/c29-15-22-13-21(5-6-26(22)36-23-7-11-35-12-8-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-19(2-4-20)16-34-10-9-30-18-34/h1-6,9-10,13-14,17-18,23H,7-8,11-12,16H2,(H,31,32,33)
InChIKeyFVLDQJNJSJKSKE-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.97
Rot. Bonds6

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

5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537723) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537723
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(Cn5ccnc5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H24N6O2/c29-15-22-13-21(5-6-26(22)36-23-7-11-35-12-8-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-19(2-4-20)16-34-10-9-30-18-34/h1-6,9-10,13-14,17-18,23H,7-8,11-12,16H2,(H,31,32,33)
InChIKeyFVLDQJNJSJKSKE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537723) is 5-[6-[4-(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-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(Cn5ccnc5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FVLDQJNJSJKSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-15-22-13-21(5-6-26(22)36-23-7-11-35-12-8-23)27-24-14-25(33-28(24)32-17-31-27)20-3-1-19(2-4-20)16-34-10-9-30-18-34/h1-6,9-10,13-14,17-18,23H,7-8,11-12,16H2,(H,31,32,33).
What are the key properties of 5-[6-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[4-(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-[4-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).