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

C27H52ClN13O2 — CID 160700643

IUPACazane;N-(3H-benzimidazol-5-yl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1ccc2nc[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H31N9O2.ClH.4H3N.4H2/c37-23-16-19(7-9-20(23)24(38)30-18-8-10-21-22(15-18)29-17-28-21)31-25-32-26(35-11-3-1-4-12-35)34-27(33-25)36-13-5-2-6-14-36;;;;;;;;;/h7-10,15-17,37H,1-6,11-14H2,(H,28,29)(H,30,38)(H,31,32,33,34);1H;4*1H3;4*1H
InChIKeyYFIFFSPTJGPKHM-UHFFFAOYSA-N
MW626.26 g/mol
LogP6.48
Rot. Bonds6

About 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

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 (PubChem CID 160700643) has the molecular formula C27H52ClN13O2 and a molecular weight of 626.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazane;N-(3H-benzimidazol-5-yl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide;molecular hydrogen;hydrochloride
PubChem CID160700643
Molecular FormulaC27H52ClN13O2
Molecular Weight626.26 g/mol
Exact Mass625.41
IUPAC Nameazane;N-(3H-benzimidazol-5-yl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1ccc2nc[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H31N9O2.ClH.4H3N.4H2/c37-23-16-19(7-9-20(23)24(38)30-18-8-10-21-22(15-18)29-17-28-21)31-25-32-26(35-11-3-1-4-12-35)34-27(33-25)36-13-5-2-6-14-36;;;;;;;;;/h7-10,15-17,37H,1-6,11-14H2,(H,28,29)(H,30,38)(H,31,32,33,34);1H;4*1H3;4*1H
InChIKeyYFIFFSPTJGPKHM-UHFFFAOYSA-N
XLogP6.48
TPSA275.19 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500626.26
LogP ≤ 56.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N.N.N.N.O=C(Nc1ccc2nc[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is YFIFFSPTJGPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2.ClH.4H3N.4H2/c37-23-16-19(7-9-20(23)24(38)30-18-8-10-21-22(15-18)29-17-28-21)31-25-32-26(35-11-3-1-4-12-35)34-27(33-25)36-13-5-2-6-14-36;;;;;;;;;/h7-10,15-17,37H,1-6,11-14H2,(H,28,29)(H,30,38)(H,31,32,33,34);1H;4*1H3;4*1H.
What are the key properties of 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?
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 has a molecular weight of 626.26 g/mol, XLogP of 6.48, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).