4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

C24H27N5 — CID 100772006

IUPAC4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1cccc(Cn2c(C#N)cc(N)c2N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H27N5/c1-19-6-5-9-21(14-19)18-29-22(16-25)15-23(26)24(29)28-12-10-27(11-13-28)17-20-7-3-2-4-8-20/h2-9,14-15H,10-13,17-18,26H2,1H3
InChIKeyCYXLBDJHZVCZQY-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.62
Rot. Bonds5

About 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100772006) has the molecular formula C24H27N5 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100772006
Molecular FormulaC24H27N5
Molecular Weight385.52 g/mol
Exact Mass385.23
IUPAC Name4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1cccc(Cn2c(C#N)cc(N)c2N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H27N5/c1-19-6-5-9-21(14-19)18-29-22(16-25)15-23(26)24(29)28-12-10-27(11-13-28)17-20-7-3-2-4-8-20/h2-9,14-15H,10-13,17-18,26H2,1H3
InChIKeyCYXLBDJHZVCZQY-UHFFFAOYSA-N
XLogP3.62
TPSA61.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile
CID 100771974
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100771891
5-(4-benzylpiperazin-1-yl)-4-methylpyridin-2-amine
CID 83970332
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
4-methoxy-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 154575770
5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897558
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100772006) is 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is Cc1cccc(Cn2c(C#N)cc(N)c2N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is CYXLBDJHZVCZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5/c1-19-6-5-9-21(14-19)18-29-22(16-25)15-23(26)24(29)28-12-10-27(11-13-28)17-20-7-3-2-4-8-20/h2-9,14-15H,10-13,17-18,26H2,1H3.
What are the key properties of 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 385.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100772006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).