4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen

C24H35N7O3 — CID 144559135

IUPAC4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen
SMILES[H]/N=C/c1cc(-c2nc(OC3CCC(C(=O)N(C)C)CC3)nc(N3CCOC[C@@H]3C)n2)ccc1N.[H][H]
InChIInChI=1S/C24H33N7O3.H2/c1-15-14-33-11-10-31(15)23-27-21(17-6-9-20(26)18(12-17)13-25)28-24(29-23)34-19-7-4-16(5-8-19)22(32)30(2)3;/h6,9,12-13,15-16,19,25H,4-5,7-8,10-11,14,26H2,1-3H3;1H/b25-13+;/t15-,16?,19?;/m0./s1
InChIKeyVAFBDHGHSRQAFS-JBALXZFMSA-N
MW469.59 g/mol
LogP2.62
Rot. Bonds6

About 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen

4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen (PubChem CID 144559135) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen
PubChem CID144559135
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Name4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen
SMILES[H]/N=C/c1cc(-c2nc(OC3CCC(C(=O)N(C)C)CC3)nc(N3CCOC[C@@H]3C)n2)ccc1N.[H][H]
InChIInChI=1S/C24H33N7O3.H2/c1-15-14-33-11-10-31(15)23-27-21(17-6-9-20(26)18(12-17)13-25)28-24(29-23)34-19-7-4-16(5-8-19)22(32)30(2)3;/h6,9,12-13,15-16,19,25H,4-5,7-8,10-11,14,26H2,1-3H3;1H/b25-13+;/t15-,16?,19?;/m0./s1
InChIKeyVAFBDHGHSRQAFS-JBALXZFMSA-N
XLogP2.62
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen?
The IUPAC name of 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen (CID 144559135) is 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen is [H]/N=C/c1cc(-c2nc(OC3CCC(C(=O)N(C)C)CC3)nc(N3CCOC[C@@H]3C)n2)ccc1N.[H][H].
What is the InChIKey of 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen?
The InChIKey is VAFBDHGHSRQAFS-JBALXZFMSA-N. The full InChI is InChI=1S/C24H33N7O3.H2/c1-15-14-33-11-10-31(15)23-27-21(17-6-9-20(26)18(12-17)13-25)28-24(29-23)34-19-7-4-16(5-8-19)22(32)30(2)3;/h6,9,12-13,15-16,19,25H,4-5,7-8,10-11,14,26H2,1-3H3;1H/b25-13+;/t15-,16?,19?;/m0./s1.
What are the key properties of 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen?
4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen has a molecular weight of 469.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 144559135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).