4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid

C23H28N6O2 — CID 175995322

IUPAC4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC(Nc3ccc(N4CCN(C(=O)O)CC4)cc3)CC2)nc1
InChIInChI=1S/C23H28N6O2/c24-15-17-1-10-22(25-16-17)27-20-4-2-18(3-5-20)26-19-6-8-21(9-7-19)28-11-13-29(14-12-28)23(30)31/h1,6-10,16,18,20,26H,2-5,11-14H2,(H,25,27)(H,30,31)
InChIKeyMLAIMEOEHZUGLS-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.59
Rot. Bonds5

About 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid

4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 175995322) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid
PubChem CID175995322
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC(Nc3ccc(N4CCN(C(=O)O)CC4)cc3)CC2)nc1
InChIInChI=1S/C23H28N6O2/c24-15-17-1-10-22(25-16-17)27-20-4-2-18(3-5-20)26-19-6-8-21(9-7-19)28-11-13-29(14-12-28)23(30)31/h1,6-10,16,18,20,26H,2-5,11-14H2,(H,25,27)(H,30,31)
InChIKeyMLAIMEOEHZUGLS-UHFFFAOYSA-N
XLogP3.59
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
6-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 47054697
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 133311673
6-[(4-propylcyclohexyl)amino]pyridine-3-carbonitrile
CID 61371820
6-[[4-(6-oxopyridazin-1-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 126934338
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
4-(4-hydroxyanilino)piperidine-1-carboxylic acid
CID 118918090
4-[6-(cyclopropylamino)-3-fluoro-2-pyridinyl]piperazine-1-carboxylic acid
CID 19102745
6-[(3-methylsulfanylcyclopentyl)amino]pyridine-3-carbonitrile
CID 103704177
6-[[4-(3-cyclopropyl-6-oxopyridazin-1-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 126935035

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid (CID 175995322) is 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid is N#Cc1ccc(NC2CCC(Nc3ccc(N4CCN(C(=O)O)CC4)cc3)CC2)nc1.
What is the InChIKey of 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is MLAIMEOEHZUGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c24-15-17-1-10-22(25-16-17)27-20-4-2-18(3-5-20)26-19-6-8-21(9-7-19)28-11-13-29(14-12-28)23(30)31/h1,6-10,16,18,20,26H,2-5,11-14H2,(H,25,27)(H,30,31).
What are the key properties of 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid?
4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 420.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175995322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).