4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide

C24H34N8O — CID 87441345

IUPAC4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H34N8O/c1-23(2,32-7-5-31(6-8-32)19-14-27-3-4-28-19)22(29-15-25)30-20-17-9-16-10-18(20)13-24(11-16,12-17)21(26)33/h3-4,14,16-18,20H,5-13H2,1-2H3,(H2,26,33)(H,29,30)
InChIKeyMMDMRHOXNRVOID-UHFFFAOYSA-N
MW450.59 g/mol
LogP1.53
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide (PubChem CID 87441345) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
PubChem CID87441345
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H34N8O/c1-23(2,32-7-5-31(6-8-32)19-14-27-3-4-28-19)22(29-15-25)30-20-17-9-16-10-18(20)13-24(11-16,12-17)21(26)33/h3-4,14,16-18,20H,5-13H2,1-2H3,(H2,26,33)(H,29,30)
InChIKeyMMDMRHOXNRVOID-UHFFFAOYSA-N
XLogP1.53
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.53
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-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide (CID 87441345) is 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The InChIKey is MMDMRHOXNRVOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O/c1-23(2,32-7-5-31(6-8-32)19-14-27-3-4-28-19)22(29-15-25)30-20-17-9-16-10-18(20)13-24(11-16,12-17)21(26)33/h3-4,14,16-18,20H,5-13H2,1-2H3,(H2,26,33)(H,29,30).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 1.53, 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-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).