5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol

C25H31ClFN7O — CID 172970711

IUPAC5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCc1ccc(Nc2nc(NCCCCCO)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1F
InChIInChI=1S/C25H31ClFN7O/c1-18-9-10-19(17-21(18)27)29-24-30-23(28-11-5-2-6-16-35)31-25(32-24)34-14-12-33(13-15-34)22-8-4-3-7-20(22)26/h3-4,7-10,17,35H,2,5-6,11-16H2,1H3,(H2,28,29,30,31,32)
InChIKeyPZBWLLCMYXOPNJ-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.62
Rot. Bonds10

About 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol

5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (PubChem CID 172970711) has the molecular formula C25H31ClFN7O and a molecular weight of 500.02 g/mol. Its IUPAC name is 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
PubChem CID172970711
Molecular FormulaC25H31ClFN7O
Molecular Weight500.02 g/mol
Exact Mass499.23
IUPAC Name5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCc1ccc(Nc2nc(NCCCCCO)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1F
InChIInChI=1S/C25H31ClFN7O/c1-18-9-10-19(17-21(18)27)29-24-30-23(28-11-5-2-6-16-35)31-25(32-24)34-14-12-33(13-15-34)22-8-4-3-7-20(22)26/h3-4,7-10,17,35H,2,5-6,11-16H2,1H3,(H2,28,29,30,31,32)
InChIKeyPZBWLLCMYXOPNJ-UHFFFAOYSA-N
XLogP4.62
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (CID 172970711) is 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is Cc1ccc(Nc2nc(NCCCCCO)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1F.
What is the InChIKey of 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The InChIKey is PZBWLLCMYXOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN7O/c1-18-9-10-19(17-21(18)27)29-24-30-23(28-11-5-2-6-16-35)31-25(32-24)34-14-12-33(13-15-34)22-8-4-3-7-20(22)26/h3-4,7-10,17,35H,2,5-6,11-16H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol has a molecular weight of 500.02 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(3-fluoro-4-methylanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 172970711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).