4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C28H32N6O2 — CID 118054243

IUPAC4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCOC3)cc2C#N)CC1
InChIInChI=1S/C28H32N6O2/c1-2-33-10-5-20(6-11-33)9-14-36-25-4-3-22(15-23(25)16-29)27-24-7-12-34(18-21-8-13-35-19-21)28(24)32-26(17-30)31-27/h3-4,7,12,15,20-21H,2,5-6,8-11,13-14,18-19H2,1H3
InChIKeyQMASUPBNHYUYNY-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.38
Rot. Bonds8

About 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 118054243) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID118054243
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCOC3)cc2C#N)CC1
InChIInChI=1S/C28H32N6O2/c1-2-33-10-5-20(6-11-33)9-14-36-25-4-3-22(15-23(25)16-29)27-24-7-12-34(18-21-8-13-35-19-21)28(24)32-26(17-30)31-27/h3-4,7,12,15,20-21H,2,5-6,8-11,13-14,18-19H2,1H3
InChIKeyQMASUPBNHYUYNY-UHFFFAOYSA-N
XLogP4.38
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 157196817
4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053222
4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 126657582
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 118047289
tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 118053087
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
CID 130412450
tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053119
methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
CID 158463371
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 118053183

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 118054243) is 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCOC3)cc2C#N)CC1.
What is the InChIKey of 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is QMASUPBNHYUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-2-33-10-5-20(6-11-33)9-14-36-25-4-3-22(15-23(25)16-29)27-24-7-12-34(18-21-8-13-35-19-21)28(24)32-26(17-30)31-27/h3-4,7,12,15,20-21H,2,5-6,8-11,13-14,18-19H2,1H3.
What are the key properties of 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118054243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).