4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

C26H33N7O — CID 177374439

IUPAC4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCN(C)CCOc1ncnc2c1ccn2C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C26H33N7O/c1-30(2)13-14-34-26-24-9-12-33(25(24)28-19-29-26)23-7-10-31(11-8-23)16-21-17-32(18-21)22-5-3-20(15-27)4-6-22/h3-6,9,12,19,21,23H,7-8,10-11,13-14,16-18H2,1-2H3
InChIKeyMESFLYYEMZGBAG-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.02
Rot. Bonds8

About 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (PubChem CID 177374439) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
PubChem CID177374439
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCN(C)CCOc1ncnc2c1ccn2C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C26H33N7O/c1-30(2)13-14-34-26-24-9-12-33(25(24)28-19-29-26)23-7-10-31(11-8-23)16-21-17-32(18-21)22-5-3-20(15-27)4-6-22/h3-6,9,12,19,21,23H,7-8,10-11,13-14,16-18H2,1-2H3
InChIKeyMESFLYYEMZGBAG-UHFFFAOYSA-N
XLogP3.02
TPSA73.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-cyclohexyl-4-methoxypyrrolo[2,3-d]pyrimidine
CID 154947058
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872058
4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397387
2-[(3S,4S)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026933
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 58270364
propyl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622021
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (CID 177374439) is 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is CN(C)CCOc1ncnc2c1ccn2C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The InChIKey is MESFLYYEMZGBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-30(2)13-14-34-26-24-9-12-33(25(24)28-19-29-26)23-7-10-31(11-8-23)16-21-17-32(18-21)22-5-3-20(15-27)4-6-22/h3-6,9,12,19,21,23H,7-8,10-11,13-14,16-18H2,1-2H3.
What are the key properties of 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 459.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[4-[2-(dimethylamino)ethoxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 177374439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).