4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide

C26H35FN6O — CID 87441286

IUPAC4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN6O/c1-25(2,33-9-7-32(8-10-33)21-5-3-20(27)4-6-21)24(30-16-28)31-22-18-11-17-12-19(22)15-26(13-17,14-18)23(29)34/h3-6,17-19,22H,7-15H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyCSWGPTGTJJZILU-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.88
Rot. Bonds5

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

4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87441286) has the molecular formula C26H35FN6O and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87441286
Molecular FormulaC26H35FN6O
Molecular Weight466.61 g/mol
Exact Mass466.29
IUPAC Name4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN6O/c1-25(2,33-9-7-32(8-10-33)21-5-3-20(27)4-6-21)24(30-16-28)31-22-18-11-17-12-19(22)15-26(13-17,14-18)23(29)34/h3-6,17-19,22H,7-15H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyCSWGPTGTJJZILU-UHFFFAOYSA-N
XLogP2.88
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87441286) is 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is CSWGPTGTJJZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O/c1-25(2,33-9-7-32(8-10-33)21-5-3-20(27)4-6-21)24(30-16-28)31-22-18-11-17-12-19(22)15-26(13-17,14-18)23(29)34/h3-6,17-19,22H,7-15H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).