4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

C22H28ClN11O4 — CID 90485013

IUPAC4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESC/C(=N\NC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C22H27N11O4.ClH/c1-14(28-29-19(34)17-18(23)31-37-30-17)15-2-4-16(5-3-15)24-20-25-21(32-6-10-35-11-7-32)27-22(26-20)33-8-12-36-13-9-33;/h2-5H,6-13H2,1H3,(H2,23,31)(H,29,34)(H,24,25,26,27);1H/b28-14+;
InChIKeyYOSUHIGMRQTZNC-KVQMOARXSA-N
MW545.99 g/mol
LogP0.83
Rot. Bonds7

About 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (PubChem CID 90485013) has the molecular formula C22H28ClN11O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
PubChem CID90485013
Molecular FormulaC22H28ClN11O4
Molecular Weight545.99 g/mol
Exact Mass545.20
IUPAC Name4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESC/C(=N\NC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C22H27N11O4.ClH/c1-14(28-29-19(34)17-18(23)31-37-30-17)15-2-4-16(5-3-15)24-20-25-21(32-6-10-35-11-7-32)27-22(26-20)33-8-12-36-13-9-33;/h2-5H,6-13H2,1H3,(H2,23,31)(H,29,34)(H,24,25,26,27);1H/b28-14+;
InChIKeyYOSUHIGMRQTZNC-KVQMOARXSA-N
XLogP0.83
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide
CID 781433
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine
CID 3100121
2-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978815
1-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 42065578
4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 4767474
4-amino-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 6244951
2-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80751542
4,6-dimorpholin-4-yl-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 18580222
4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3589879
6-morpholin-4-yl-2-N,4-N-bis(4-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 10074710
6-morpholin-4-yl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 22115031

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (CID 90485013) is 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is C/C(=N\NC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl.
What is the InChIKey of 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The InChIKey is YOSUHIGMRQTZNC-KVQMOARXSA-N. The full InChI is InChI=1S/C22H27N11O4.ClH/c1-14(28-29-19(34)17-18(23)31-37-30-17)15-2-4-16(5-3-15)24-20-25-21(32-6-10-35-11-7-32)27-22(26-20)33-8-12-36-13-9-33;/h2-5H,6-13H2,1H3,(H2,23,31)(H,29,34)(H,24,25,26,27);1H/b28-14+;.
What are the key properties of 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride has a molecular weight of 545.99 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 90485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).