N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide

C26H34BrN11O2 — CID 58949417

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Br)ccc4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H34BrN11O2/c27-14-1-6-22(39)21(7-14)23(40)32-19-2-4-20(5-3-19)33-24-34-25(37-10-15(28)8-16(29)11-37)36-26(35-24)38-12-17(30)9-18(31)13-38/h1-7,15-18,39H,8-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+
InChIKeyJIEAZYGXSYMQPY-USTZCAOPSA-N
MW612.54 g/mol
LogP1.07
Rot. Bonds6

About N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide (PubChem CID 58949417) has the molecular formula C26H34BrN11O2 and a molecular weight of 612.54 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
PubChem CID58949417
Molecular FormulaC26H34BrN11O2
Molecular Weight612.54 g/mol
Exact Mass611.21
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Br)ccc4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H34BrN11O2/c27-14-1-6-22(39)21(7-14)23(40)32-19-2-4-20(5-3-19)33-24-34-25(37-10-15(28)8-16(29)11-37)36-26(35-24)38-12-17(30)9-18(31)13-38/h1-7,15-18,39H,8-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+
InChIKeyJIEAZYGXSYMQPY-USTZCAOPSA-N
XLogP1.07
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide 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 N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide?
The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide (CID 58949417) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Br)ccc4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide?
The InChIKey is JIEAZYGXSYMQPY-USTZCAOPSA-N. The full InChI is InChI=1S/C26H34BrN11O2/c27-14-1-6-22(39)21(7-14)23(40)32-19-2-4-20(5-3-19)33-24-34-25(37-10-15(28)8-16(29)11-37)36-26(35-24)38-12-17(30)9-18(31)13-38/h1-7,15-18,39H,8-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+.
What are the key properties of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide has a molecular weight of 612.54 g/mol, XLogP of 1.07, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide is sourced from PubChem (CID 58949417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).