4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C27H33FN6O2 — CID 87441464

IUPAC4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C27H33FN6O2/c1-26(2,34-7-5-33(6-8-34)22-4-3-17(15-29)11-21(22)28)24(31-16-30)32-23-19-9-18-10-20(23)14-27(12-18,13-19)25(35)36/h3-4,11,18-20,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyMLUIBCPGSNNPBJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.35
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441464) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441464
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C27H33FN6O2/c1-26(2,34-7-5-33(6-8-34)22-4-3-17(15-29)11-21(22)28)24(31-16-30)32-23-19-9-18-10-20(23)14-27(12-18,13-19)25(35)36/h3-4,11,18-20,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyMLUIBCPGSNNPBJ-UHFFFAOYSA-N
XLogP3.35
TPSA115.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441464) is 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is MLUIBCPGSNNPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-26(2,34-7-5-33(6-8-34)22-4-3-17(15-29)11-21(22)28)24(31-16-30)32-23-19-9-18-10-20(23)14-27(12-18,13-19)25(35)36/h3-4,11,18-20,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,35,36).
What are the key properties of 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).