2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

C33H41N15O — CID 11978130

IUPAC2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCN1CCN(c2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)CC1
InChIInChI=1S/C33H41N15O/c1-47-15-17-48(18-16-47)33-45-31(44-32(46-33)40-27-7-3-5-24(35)21-27)38-25-10-8-22(9-11-25)12-13-36-28-41-29(37-14-19-49)43-30(42-28)39-26-6-2-4-23(34)20-26/h2-11,20-21,49H,12-19,34-35H2,1H3,(H2,38,40,44,45,46)(H3,36,37,39,41,42,43)
InChIKeyMZTXWKQOHBXKFH-UHFFFAOYSA-N
MW663.80 g/mol
LogP3.26
Rot. Bonds14

About 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 11978130) has the molecular formula C33H41N15O and a molecular weight of 663.80 g/mol. Its IUPAC name is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID11978130
Molecular FormulaC33H41N15O
Molecular Weight663.80 g/mol
Exact Mass663.36
IUPAC Name2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCN1CCN(c2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)CC1
InChIInChI=1S/C33H41N15O/c1-47-15-17-48(18-16-47)33-45-31(44-32(46-33)40-27-7-3-5-24(35)21-27)38-25-10-8-22(9-11-25)12-13-36-28-41-29(37-14-19-49)43-30(42-28)39-26-6-2-4-23(34)20-26/h2-11,20-21,49H,12-19,34-35H2,1H3,(H2,38,40,44,45,46)(H3,36,37,39,41,42,43)
InChIKeyMZTXWKQOHBXKFH-UHFFFAOYSA-N
XLogP3.26
TPSA216.24 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 53.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 11978130) is 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is CN1CCN(c2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)CC1.
What is the InChIKey of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is MZTXWKQOHBXKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N15O/c1-47-15-17-48(18-16-47)33-45-31(44-32(46-33)40-27-7-3-5-24(35)21-27)38-25-10-8-22(9-11-25)12-13-36-28-41-29(37-14-19-49)43-30(42-28)39-26-6-2-4-23(34)20-26/h2-11,20-21,49H,12-19,34-35H2,1H3,(H2,38,40,44,45,46)(H3,36,37,39,41,42,43).
What are the key properties of 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 663.80 g/mol, XLogP of 3.26, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 11978130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).