5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

C27H24N4O3 — CID 118537415

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1COC1
InChIInChI=1S/C27H24N4O3/c28-15-20-13-19(3-6-26(20)34-22-16-33-17-22)23-7-8-29-27-24(23)14-25(30-27)18-1-4-21(5-2-18)31-9-11-32-12-10-31/h1-8,13-14,22H,9-12,16-17H2,(H,29,30)
InChIKeyPTPHZSMLLCHKQD-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.38
Rot. Bonds5

About 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (PubChem CID 118537415) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
PubChem CID118537415
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1COC1
InChIInChI=1S/C27H24N4O3/c28-15-20-13-19(3-6-26(20)34-22-16-33-17-22)23-7-8-29-27-24(23)14-25(30-27)18-1-4-21(5-2-18)31-9-11-32-12-10-31/h1-8,13-14,22H,9-12,16-17H2,(H,29,30)
InChIKeyPTPHZSMLLCHKQD-UHFFFAOYSA-N
XLogP4.38
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (CID 118537415) is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1COC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The InChIKey is PTPHZSMLLCHKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c28-15-20-13-19(3-6-26(20)34-22-16-33-17-22)23-7-8-29-27-24(23)14-25(30-27)18-1-4-21(5-2-18)31-9-11-32-12-10-31/h1-8,13-14,22H,9-12,16-17H2,(H,29,30).
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 118537415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).