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

C26H35N11O3 — CID 11364859

IUPACN-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3cccc(NC(=O)c4cccc(O)c4O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H35N11O3/c27-14-7-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)8-17(30)13-37)32-19-4-1-3-18(9-19)31-23(40)20-5-2-6-21(38)22(20)39/h1-6,9,14-17,38-39H,7-8,10-13,27-30H2,(H,31,40)(H,32,33,34,35)/t14-,15+,16-,17+
InChIKeyPAFZJXMRYXSYKI-WNKDZCFJSA-N
MW549.64 g/mol
LogP0.01
Rot. Bonds6

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

N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide (PubChem CID 11364859) has the molecular formula C26H35N11O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide
PubChem CID11364859
Molecular FormulaC26H35N11O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC NameN-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3cccc(NC(=O)c4cccc(O)c4O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H35N11O3/c27-14-7-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)8-17(30)13-37)32-19-4-1-3-18(9-19)31-23(40)20-5-2-6-21(38)22(20)39/h1-6,9,14-17,38-39H,7-8,10-13,27-30H2,(H,31,40)(H,32,33,34,35)/t14-,15+,16-,17+
InChIKeyPAFZJXMRYXSYKI-WNKDZCFJSA-N
XLogP0.01
TPSA230.82 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 50.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide (CID 11364859) is N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3cccc(NC(=O)c4cccc(O)c4O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide?
The InChIKey is PAFZJXMRYXSYKI-WNKDZCFJSA-N. The full InChI is InChI=1S/C26H35N11O3/c27-14-7-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)8-17(30)13-37)32-19-4-1-3-18(9-19)31-23(40)20-5-2-6-21(38)22(20)39/h1-6,9,14-17,38-39H,7-8,10-13,27-30H2,(H,31,40)(H,32,33,34,35)/t14-,15+,16-,17+.
What are the key properties of N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide?
N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide has a molecular weight of 549.64 g/mol, XLogP of 0.01, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 11364859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).