2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C28H27N5O3 — CID 118553682

IUPAC2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)nc5)cc34)cc2C#N)COC1
InChIInChI=1S/C28H27N5O3/c1-28(16-35-17-28)18-36-25-4-2-19(12-21(25)14-29)22-6-7-30-27-23(22)13-24(32-27)20-3-5-26(31-15-20)33-8-10-34-11-9-33/h2-7,12-13,15H,8-11,16-18H2,1H3,(H,30,32)
InChIKeyYHTUQAIITAXTMQ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.42
Rot. Bonds6

About 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118553682) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118553682
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)nc5)cc34)cc2C#N)COC1
InChIInChI=1S/C28H27N5O3/c1-28(16-35-17-28)18-36-25-4-2-19(12-21(25)14-29)22-6-7-30-27-23(22)13-24(32-27)20-3-5-26(31-15-20)33-8-10-34-11-9-33/h2-7,12-13,15H,8-11,16-18H2,1H3,(H,30,32)
InChIKeyYHTUQAIITAXTMQ-UHFFFAOYSA-N
XLogP4.42
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
CID 118537358
acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 144973280
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
5-[2-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537430
benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973141
2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone
CID 144973281
5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973288
benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973187
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
4-[5-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]morpholine
CID 118413914

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118553682) is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)nc5)cc34)cc2C#N)COC1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is YHTUQAIITAXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-28(16-35-17-28)18-36-25-4-2-19(12-21(25)14-29)22-6-7-30-27-23(22)13-24(32-27)20-3-5-26(31-15-20)33-8-10-34-11-9-33/h2-7,12-13,15H,8-11,16-18H2,1H3,(H,30,32).
What are the key properties of 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 481.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118553682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).