5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C38H37N5O4S — CID 148853300

IUPAC5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C38H37N5O4S/c39-24-29-22-28(8-11-37(29)47-32-13-20-45-21-14-32)34-12-15-40-38-35(34)23-36(43(38)48(44)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-46-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2
InChIKeyOXWLFAABLZERJK-UHFFFAOYSA-N
MW659.81 g/mol
LogP5.89
Rot. Bonds8

About 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 148853300) has the molecular formula C38H37N5O4S and a molecular weight of 659.81 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID148853300
Molecular FormulaC38H37N5O4S
Molecular Weight659.81 g/mol
Exact Mass659.26
IUPAC Name5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C38H37N5O4S/c39-24-29-22-28(8-11-37(29)47-32-13-20-45-21-14-32)34-12-15-40-38-35(34)23-36(43(38)48(44)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-46-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2
InChIKeyOXWLFAABLZERJK-UHFFFAOYSA-N
XLogP5.89
TPSA92.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 148853300) is 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is OXWLFAABLZERJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4S/c39-24-29-22-28(8-11-37(29)47-32-13-20-45-21-14-32)34-12-15-40-38-35(34)23-36(43(38)48(44)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-46-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2.
What are the key properties of 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 659.81 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 148853300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).