2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C29H31F3N8O — CID 91067187

IUPAC2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(NCCOc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C29H31F3N8O/c1-21-7-9-22(10-8-21)19-35-27-36-26(33-13-18-41-24-5-3-2-4-6-24)37-28(38-27)40-16-14-39(15-17-40)25-12-11-23(20-34-25)29(30,31)32/h2-12,20H,13-19H2,1H3,(H2,33,35,36,37,38)
InChIKeyXBMKRPBZVKACGW-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.02
Rot. Bonds10

About 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 91067187) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID91067187
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(NCCOc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C29H31F3N8O/c1-21-7-9-22(10-8-21)19-35-27-36-26(33-13-18-41-24-5-3-2-4-6-24)37-28(38-27)40-16-14-39(15-17-40)25-12-11-23(20-34-25)29(30,31)32/h2-12,20H,13-19H2,1H3,(H2,33,35,36,37,38)
InChIKeyXBMKRPBZVKACGW-UHFFFAOYSA-N
XLogP5.02
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N-(2-ethoxyphenyl)-4-(2-(2-ethoxyphenylamino)pyridin-4-yl)pyridin-2-amine
CID 10477561
N-[4-[2-(Dimethylamino)ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347179
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347181
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347182
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393161
5-(2-Morpholino-6-(6-phenoxypyridin-3-ylamino)pyrimidin-4-yl)pyrimidin-2-amine
CID 53322731
8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxypyridin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118055008
4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 44526644
2-N-[(4-imidazol-1-ylphenyl)methyl]-4-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44527652

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 91067187) is 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is Cc1ccc(CNc2nc(NCCOc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1.
What is the InChIKey of 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XBMKRPBZVKACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-21-7-9-22(10-8-21)19-35-27-36-26(33-13-18-41-24-5-3-2-4-6-24)37-28(38-27)40-16-14-39(15-17-40)25-12-11-23(20-34-25)29(30,31)32/h2-12,20H,13-19H2,1H3,(H2,33,35,36,37,38).
What are the key properties of 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 564.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methylphenyl)methyl]-4-N-(2-phenoxyethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).