azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride

C26H51ClFN11O2 — CID 159482432

IUPACazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccc(F)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H30FN7O2.ClH.4H3N.4H2/c27-18-7-12-21(22(35)17-18)23(36)28-19-8-10-20(11-9-19)29-24-30-25(33-13-3-1-4-14-33)32-26(31-24)34-15-5-2-6-16-34;;;;;;;;;/h7-12,17,35H,1-6,13-16H2,(H,28,36)(H,29,30,31,32);1H;4*1H3;4*1H
InChIKeyZFDYBMMPJTZSAZ-UHFFFAOYSA-N
MW604.22 g/mol
LogP6.75
Rot. Bonds6

About azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride (PubChem CID 159482432) has the molecular formula C26H51ClFN11O2 and a molecular weight of 604.22 g/mol. Its IUPAC name is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride
PubChem CID159482432
Molecular FormulaC26H51ClFN11O2
Molecular Weight604.22 g/mol
Exact Mass603.39
IUPAC Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccc(F)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H30FN7O2.ClH.4H3N.4H2/c27-18-7-12-21(22(35)17-18)23(36)28-19-8-10-20(11-9-19)29-24-30-25(33-13-3-1-4-14-33)32-26(31-24)34-15-5-2-6-16-34;;;;;;;;;/h7-12,17,35H,1-6,13-16H2,(H,28,36)(H,29,30,31,32);1H;4*1H3;4*1H
InChIKeyZFDYBMMPJTZSAZ-UHFFFAOYSA-N
XLogP6.75
TPSA246.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 56.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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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]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride?
The IUPAC name of 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) is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride.
What is the SMILES notation for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride?
The canonical SMILES for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride is Cl.N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccc(F)cc1O.[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]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride?
The InChIKey is ZFDYBMMPJTZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2.ClH.4H3N.4H2/c27-18-7-12-21(22(35)17-18)23(36)28-19-8-10-20(11-9-19)29-24-30-25(33-13-3-1-4-14-33)32-26(31-24)34-15-5-2-6-16-34;;;;;;;;;/h7-12,17,35H,1-6,13-16H2,(H,28,36)(H,29,30,31,32);1H;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]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride?
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride has a molecular weight of 604.22 g/mol, XLogP of 6.75, 6 rotatable bonds, 7 hydrogen bond donors, and 12 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]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride is sourced from PubChem (CID 159482432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).