5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile

C78H73N13O6 — CID 159534549

IUPAC5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cn1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N5O2.C25H21N3O2.C23H21N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25;26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17;1-28-14-17(13-26-28)21-11-20-19(4-7-25-23(20)27-21)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18/h2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33);1-8,11,14-15,20H,9-10,12-13H2,(H,27,28);2-4,7,10-11,13-14,18H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyMDKRGCKCYGEOFH-UHFFFAOYSA-N
MW1288.53 g/mol
LogP14.46
Rot. Bonds13

About 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (PubChem CID 159534549) has the molecular formula C78H73N13O6 and a molecular weight of 1288.53 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
PubChem CID159534549
Molecular FormulaC78H73N13O6
Molecular Weight1288.53 g/mol
Exact Mass1287.58
IUPAC Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cn1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N5O2.C25H21N3O2.C23H21N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25;26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17;1-28-14-17(13-26-28)21-11-20-19(4-7-25-23(20)27-21)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18/h2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33);1-8,11,14-15,20H,9-10,12-13H2,(H,27,28);2-4,7,10-11,13-14,18H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyMDKRGCKCYGEOFH-UHFFFAOYSA-N
XLogP14.46
TPSA237.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.53
LogP ≤ 514.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile with MolForge

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Related Compounds

US10072001, Example 54
CID 118537377
US10072001, Example 82
CID 118537548
US10072001, Example 51
CID 118537336
US10072001, Example 104
CID 118537342
US10072001, Example 85
CID 118537376
US10072001, Example 53
CID 118537430
US10072001, Example 9
CID 118537443
US10072001, Example 219
CID 118537519
US10072001, Example 177
CID 118537575
US10072001, Example 306
CID 118537596
US10072001, Example 6
CID 118537647
US10072001, Example 84
CID 118537739

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (CID 159534549) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cn1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The InChIKey is MDKRGCKCYGEOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C25H21N3O2.C23H21N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25;26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17;1-28-14-17(13-26-28)21-11-20-19(4-7-25-23(20)27-21)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18/h2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33);1-8,11,14-15,20H,9-10,12-13H2,(H,27,28);2-4,7,10-11,13-14,18H,5-6,8-9H2,1H3,(H,25,27).
What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile has a molecular weight of 1288.53 g/mol, XLogP of 14.46, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 159534549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).