5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C81H76N12O9 — CID 158090102

IUPAC5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc[nH]c(=O)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H28N4O3.C28H28N4O3.C24H20N4O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21;25-14-17-11-15(1-2-22(17)31-18-5-9-30-10-6-18)19-4-8-27-24-20(19)13-21(28-24)16-3-7-26-23(29)12-16/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32);1-4,7-8,11-13,18H,5-6,9-10H2,(H,26,29)(H,27,28)
InChIKeyFNZOLXPJLQRBMZ-UHFFFAOYSA-N
MW1361.57 g/mol
LogP15.08
Rot. Bonds14

About 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 158090102) has the molecular formula C81H76N12O9 and a molecular weight of 1361.57 g/mol. Its IUPAC name is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID158090102
Molecular FormulaC81H76N12O9
Molecular Weight1361.57 g/mol
Exact Mass1360.59
IUPAC Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc[nH]c(=O)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H28N4O3.C28H28N4O3.C24H20N4O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21;25-14-17-11-15(1-2-22(17)31-18-5-9-30-10-6-18)19-4-8-27-24-20(19)13-21(28-24)16-3-7-26-23(29)12-16/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32);1-4,7-8,11-13,18H,5-6,9-10H2,(H,26,29)(H,27,28)
InChIKeyFNZOLXPJLQRBMZ-UHFFFAOYSA-N
XLogP15.08
TPSA280.24 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.57
LogP ≤ 515.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

US10072001, Example 77
CID 118537452
US10072001, Example 172
CID 118537583
US10072001, Example 47
CID 118537799
US10072001, Example 31
CID 118537867
US10072001, Example 54
CID 118537377
US10072001, Example 63
CID 118537440
US10072001, Example 82
CID 118537548
US10072001, Example 152
CID 118537346
US10072001, Example 30
CID 118537349
US10072001, Example 12
CID 118537354
US10072001, Example 15
CID 118537366
US10072001, Example 85
CID 118537376

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 158090102) is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc[nH]c(=O)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is FNZOLXPJLQRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C28H28N4O3.C24H20N4O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21;25-14-17-11-15(1-2-22(17)31-18-5-9-30-10-6-18)19-4-8-27-24-20(19)13-21(28-24)16-3-7-26-23(29)12-16/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32);1-4,7-8,11-13,18H,5-6,9-10H2,(H,26,29)(H,27,28).
What are the key properties of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1361.57 g/mol, XLogP of 15.08, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).