4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C23H30N8 — CID 162719980

IUPAC4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nn4)n3)cc2)CC1
InChIInChI=1S/C23H30N8/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)25-23-24-12-11-21(26-23)22-17-31(28-27-22)20-5-3-2-4-6-20/h7-12,17,20H,2-6,13-16H2,1H3,(H,24,25,26)
InChIKeyHWAGPGXUHTYTOL-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.74
Rot. Bonds5

About 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 162719980) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID162719980
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nn4)n3)cc2)CC1
InChIInChI=1S/C23H30N8/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)25-23-24-12-11-21(26-23)22-17-31(28-27-22)20-5-3-2-4-6-20/h7-12,17,20H,2-6,13-16H2,1H3,(H,24,25,26)
InChIKeyHWAGPGXUHTYTOL-UHFFFAOYSA-N
XLogP3.74
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
CID 163209787
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
CID 175191252
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 162719980) is 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nn4)n3)cc2)CC1.
What is the InChIKey of 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is HWAGPGXUHTYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)25-23-24-12-11-21(26-23)22-17-31(28-27-22)20-5-3-2-4-6-20/h7-12,17,20H,2-6,13-16H2,1H3,(H,24,25,26).
What are the key properties of 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 418.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 162719980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).