6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C27H37N7O — CID 68924221

IUPAC6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN(C)CCOc1ccccc1N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1
InChIInChI=1S/C27H37N7O/c1-27(2,3)20-34-22(16-21-18-29-25(17-28)30-26(21)34)19-32-10-12-33(13-11-32)23-8-6-7-9-24(23)35-15-14-31(4)5/h6-9,16,18H,10-15,19-20H2,1-5H3
InChIKeyCUWLXPUFUKFPNO-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.61
Rot. Bonds8

About 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 68924221) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID68924221
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN(C)CCOc1ccccc1N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1
InChIInChI=1S/C27H37N7O/c1-27(2,3)20-34-22(16-21-18-29-25(17-28)30-26(21)34)19-32-10-12-33(13-11-32)23-8-6-7-9-24(23)35-15-14-31(4)5/h6-9,16,18H,10-15,19-20H2,1-5H3
InChIKeyCUWLXPUFUKFPNO-UHFFFAOYSA-N
XLogP3.61
TPSA73.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
CID 59834686
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834690
6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834703
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
CID 120753112
2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
CID 119903277
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
N,N-dimethyl-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenoxy]ethanamine
CID 120848506
4-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butanoic acid
CID 119994243
1-[2-[3-(dimethylamino)propoxy]phenyl]piperidin-4-amine
CID 114526497
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 166277174

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 68924221) is 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CN(C)CCOc1ccccc1N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1.
What is the InChIKey of 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is CUWLXPUFUKFPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O/c1-27(2,3)20-34-22(16-21-18-29-25(17-28)30-26(21)34)19-32-10-12-33(13-11-32)23-8-6-7-9-24(23)35-15-14-31(4)5/h6-9,16,18H,10-15,19-20H2,1-5H3.
What are the key properties of 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 475.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 68924221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).