4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C25H32F3N7O2 — CID 87441443

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H32F3N7O2/c1-23(2,35-7-5-34(6-8-35)22-30-4-3-18(32-22)25(26,27)28)20(31-14-29)33-19-16-9-15-10-17(19)13-24(11-15,12-16)21(36)37/h3-4,15-17,19H,5-13H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyDWLUWIXCAFGPKN-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.14
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441443) has the molecular formula C25H32F3N7O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441443
Molecular FormulaC25H32F3N7O2
Molecular Weight519.57 g/mol
Exact Mass519.26
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H32F3N7O2/c1-23(2,35-7-5-34(6-8-35)22-30-4-3-18(32-22)25(26,27)28)20(31-14-29)33-19-16-9-15-10-17(19)13-24(11-15,12-16)21(36)37/h3-4,15-17,19H,5-13H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyDWLUWIXCAFGPKN-UHFFFAOYSA-N
XLogP3.14
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 87441443) is 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is DWLUWIXCAFGPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O2/c1-23(2,35-7-5-34(6-8-35)22-30-4-3-18(32-22)25(26,27)28)20(31-14-29)33-19-16-9-15-10-17(19)13-24(11-15,12-16)21(36)37/h3-4,15-17,19H,5-13H2,1-2H3,(H,31,33)(H,36,37).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).