4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C25H24N6O — CID 171342665

IUPAC4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21
InChIInChI=1S/C25H24N6O/c1-32-22-10-6-5-9-21(22)31-17-20(15-26)23-24(31)25(28-18-27-23)30-13-11-29(12-14-30)16-19-7-3-2-4-8-19/h2-10,17-18H,11-14,16H2,1H3
InChIKeyORLUZZMIGGWQRW-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.62
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 171342665) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID171342665
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21
InChIInChI=1S/C25H24N6O/c1-32-22-10-6-5-9-21(22)31-17-20(15-26)23-24(31)25(28-18-27-23)30-13-11-29(12-14-30)16-19-7-3-2-4-8-19/h2-10,17-18H,11-14,16H2,1H3
InChIKeyORLUZZMIGGWQRW-UHFFFAOYSA-N
XLogP3.62
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-phenylethyl)piperazin-1-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 127051982
4-(4-benzylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19139386
4-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidine
CID 46359635
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
1-[[4-(cyclopenta-2,4-dien-1-ylidenemethyl)phenyl]methyl]-4-(2-methoxyphenyl)piperazine
CID 102040490
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
CID 3806170
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 5115878
4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 154853567
5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133286179
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 171342665) is 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ORLUZZMIGGWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-32-22-10-6-5-9-21(22)31-17-20(15-26)23-24(31)25(28-18-27-23)30-13-11-29(12-14-30)16-19-7-3-2-4-8-19/h2-10,17-18H,11-14,16H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-(2-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 171342665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).