ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C25H38N8O3 — CID 153381422

IUPACethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCCCN4CCOCC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O3.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-10-9-17-5-7-18(8-6-17)34-14-4-11-30-12-15-33-16-13-30;1-2/h3,5-8H,4,9-16H2,1-2H3,(H3,24,25,26,27,28,29);1-2H3/b19-3-;
InChIKeyBLJHHUDQWSFCNI-FSOQOBMASA-N
MW498.63 g/mol
LogP2.89
Rot. Bonds11

About ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 153381422) has the molecular formula C25H38N8O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Nameethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID153381422
Molecular FormulaC25H38N8O3
Molecular Weight498.63 g/mol
Exact Mass498.31
IUPAC Nameethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCCCN4CCOCC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O3.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-10-9-17-5-7-18(8-6-17)34-14-4-11-30-12-15-33-16-13-30;1-2/h3,5-8H,4,9-16H2,1-2H3,(H3,24,25,26,27,28,29);1-2H3/b19-3-;
InChIKeyBLJHHUDQWSFCNI-FSOQOBMASA-N
XLogP2.89
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Related Compounds

(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512070
(Z)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369087
4-[2-[[7-Amino-2-(2,3-dihydrofuran-5-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
CID 155259564
4-[6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-yl]morpholine
CID 134142540
1-[3-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076839
(1R)-1-[3-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076842
(1S)-1-[3-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076844
1-[3-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 107686553
2-[3-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107692772
1-[2-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107715695
(1R)-1-[2-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107718041

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 153381422) is ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is C/C=C(\OC)c1nc2nc(NCCc3ccc(OCCCN4CCOCC4)cc3)nc(N)n2n1.CC.
What is the InChIKey of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is BLJHHUDQWSFCNI-FSOQOBMASA-N. The full InChI is InChI=1S/C23H32N8O3.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-10-9-17-5-7-18(8-6-17)34-14-4-11-30-12-15-33-16-13-30;1-2/h3,5-8H,4,9-16H2,1-2H3,(H3,24,25,26,27,28,29);1-2H3/b19-3-;.
What are the key properties of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 498.63 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 153381422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).