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

C28H39N7O — CID 59834703

IUPAC6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCN(CC)CCOc1cccc(N2CCN(Cc3cc4cnc(C#N)nc4n3CC(C)C)CC2)c1
InChIInChI=1S/C28H39N7O/c1-5-32(6-2)14-15-36-26-9-7-8-24(17-26)34-12-10-33(11-13-34)21-25-16-23-19-30-27(18-29)31-28(23)35(25)20-22(3)4/h7-9,16-17,19,22H,5-6,10-15,20-21H2,1-4H3
InChIKeyKRLPSXPOXOZOMU-UHFFFAOYSA-N
MW489.67 g/mol
LogP4.00
Rot. Bonds11

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

6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834703) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834703
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC Name6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCN(CC)CCOc1cccc(N2CCN(Cc3cc4cnc(C#N)nc4n3CC(C)C)CC2)c1
InChIInChI=1S/C28H39N7O/c1-5-32(6-2)14-15-36-26-9-7-8-24(17-26)34-12-10-33(11-13-34)21-25-16-23-19-30-27(18-29)31-28(23)35(25)20-22(3)4/h7-9,16-17,19,22H,5-6,10-15,20-21H2,1-4H3
InChIKeyKRLPSXPOXOZOMU-UHFFFAOYSA-N
XLogP4.00
TPSA73.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 68926187
8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile
CID 68931021
6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 68924221
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide
CID 143419501
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
2-cyano-N-[[3-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide
CID 22687978
3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63955781
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834703) is 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCN(CC)CCOc1cccc(N2CCN(Cc3cc4cnc(C#N)nc4n3CC(C)C)CC2)c1.
What is the InChIKey of 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is KRLPSXPOXOZOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-5-32(6-2)14-15-36-26-9-7-8-24(17-26)34-12-10-33(11-13-34)21-25-16-23-19-30-27(18-29)31-28(23)35(25)20-22(3)4/h7-9,16-17,19,22H,5-6,10-15,20-21H2,1-4H3.
What are the key properties of 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 489.67 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).