5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol

C23H36IN7O2 — CID 89334660

IUPAC5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCOc1ccc(Nc2nc(NCCCCCO)nc(N(C)C3CCN(C)CC3)n2)cc1CI
InChIInChI=1S/C23H36IN7O2/c1-30-12-9-19(10-13-30)31(2)23-28-21(25-11-5-4-6-14-32)27-22(29-23)26-18-7-8-20(33-3)17(15-18)16-24/h7-8,15,19,32H,4-6,9-14,16H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyYVLRDSGAKNCYIE-UHFFFAOYSA-N
MW569.49 g/mol
LogP3.66
Rot. Bonds12

About 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol

5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol (PubChem CID 89334660) has the molecular formula C23H36IN7O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
PubChem CID89334660
Molecular FormulaC23H36IN7O2
Molecular Weight569.49 g/mol
Exact Mass569.20
IUPAC Name5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCOc1ccc(Nc2nc(NCCCCCO)nc(N(C)C3CCN(C)CC3)n2)cc1CI
InChIInChI=1S/C23H36IN7O2/c1-30-12-9-19(10-13-30)31(2)23-28-21(25-11-5-4-6-14-32)27-22(29-23)26-18-7-8-20(33-3)17(15-18)16-24/h7-8,15,19,32H,4-6,9-14,16H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyYVLRDSGAKNCYIE-UHFFFAOYSA-N
XLogP3.66
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol (CID 89334660) is 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol is COc1ccc(Nc2nc(NCCCCCO)nc(N(C)C3CCN(C)CC3)n2)cc1CI.
What is the InChIKey of 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The InChIKey is YVLRDSGAKNCYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36IN7O2/c1-30-12-9-19(10-13-30)31(2)23-28-21(25-11-5-4-6-14-32)27-22(29-23)26-18-7-8-20(33-3)17(15-18)16-24/h7-8,15,19,32H,4-6,9-14,16H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol?
5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol has a molecular weight of 569.49 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(iodomethyl)-4-methoxyanilino]-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 89334660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).