azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen

C28H57N11O3 — CID 158069690

IUPACazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1NC(=O)c1ccc(O)cc1O.N.N.N.N.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H33N7O3.CH4.4H3N.4H2/c1-18-16-19(8-11-22(18)29-24(37)21-10-9-20(35)17-23(21)36)28-25-30-26(33-12-4-2-5-13-33)32-27(31-25)34-14-6-3-7-15-34;;;;;;;;;/h8-11,16-17,35-36H,2-7,12-15H2,1H3,(H,29,37)(H,28,30,31,32);1H4;4*1H3;4*1H
InChIKeyMMANBDYEKOTLOO-UHFFFAOYSA-N
MW595.84 g/mol
LogP6.84
Rot. Bonds6

About azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen (PubChem CID 158069690) has the molecular formula C28H57N11O3 and a molecular weight of 595.84 g/mol. Its IUPAC name is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen.

Molecular Properties

Compound Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen
PubChem CID158069690
Molecular FormulaC28H57N11O3
Molecular Weight595.84 g/mol
Exact Mass595.46
IUPAC Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1NC(=O)c1ccc(O)cc1O.N.N.N.N.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H33N7O3.CH4.4H3N.4H2/c1-18-16-19(8-11-22(18)29-24(37)21-10-9-20(35)17-23(21)36)28-25-30-26(33-12-4-2-5-13-33)32-27(31-25)34-14-6-3-7-15-34;;;;;;;;;/h8-11,16-17,35-36H,2-7,12-15H2,1H3,(H,29,37)(H,28,30,31,32);1H4;4*1H3;4*1H
InChIKeyMMANBDYEKOTLOO-UHFFFAOYSA-N
XLogP6.84
TPSA266.74 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 56.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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Related Compounds

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,4-dihydroxybenzamide
CID 158494109
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide
CID 58948952
N-(4-chlorophenyl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
CID 58865197
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride
CID 159482432
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-3,4-dimethoxybenzamide
CID 58865719
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-fluoro-2-hydroxybenzamide
CID 58865684
azane;N-(3H-benzimidazol-5-yl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide;molecular hydrogen;hydrochloride
CID 160700643
azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride
CID 161201986
2,4-dihydroxy-N-[2-methyl-4-(methylamino)phenyl]benzamide
CID 143020352
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
CID 58865870
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
CID 158896267
3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide
CID 58865237

Frequently Asked Questions

What is the IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen?
The IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen (CID 158069690) is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen.
What is the SMILES notation for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen?
The canonical SMILES for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen is C.Cc1cc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1NC(=O)c1ccc(O)cc1O.N.N.N.N.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen?
The InChIKey is MMANBDYEKOTLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3.CH4.4H3N.4H2/c1-18-16-19(8-11-22(18)29-24(37)21-10-9-20(35)17-23(21)36)28-25-30-26(33-12-4-2-5-13-33)32-27(31-25)34-14-6-3-7-15-34;;;;;;;;;/h8-11,16-17,35-36H,2-7,12-15H2,1H3,(H,29,37)(H,28,30,31,32);1H4;4*1H3;4*1H.
What are the key properties of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen?
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen has a molecular weight of 595.84 g/mol, XLogP of 6.84, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen is sourced from PubChem (CID 158069690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).