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

C34H39N5O3 — CID 144973140

IUPACethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N5O3.C2H6/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)28-7-10-34-32-29(28)18-30(35-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26;1-2/h1-7,10,17-18,26-27H,8-9,11-16,20-21H2,(H,34,35);1-2H3
InChIKeyKZCKIJYDNUMXOA-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.87
Rot. Bonds6

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

ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 144973140) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Nameethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID144973140
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Nameethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N5O3.C2H6/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)28-7-10-34-32-29(28)18-30(35-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26;1-2/h1-7,10,17-18,26-27H,8-9,11-16,20-21H2,(H,34,35);1-2H3
InChIKeyKZCKIJYDNUMXOA-UHFFFAOYSA-N
XLogP5.87
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Gdc-0425
CID 58266779
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
2-[2,3'']Bipyridinyl-6''-yl-1-(2,3-dihydro-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10203901
1-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10885231
2-[2-(dimethylamino)ethoxy]-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60154732
4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194540
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylmethoxyphenyl)-9H-pyrido[2,3-b]indole
CID 72194541
4-[(E)-2-(2-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194676
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-9H-pyrido[2,3-b]indole
CID 72194677
4-[2-(2-methoxyphenyl)ethynyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194925
4-[4-[(2,4-dimethoxyphenyl)methyl]phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72195196
4-(4-benzyl-2,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013539

Frequently Asked Questions

What is the IUPAC name of ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 144973140) is ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is KZCKIJYDNUMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3.C2H6/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)28-7-10-34-32-29(28)18-30(35-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26;1-2/h1-7,10,17-18,26-27H,8-9,11-16,20-21H2,(H,34,35);1-2H3.
What are the key properties of ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 565.72 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 144973140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).