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

C25H38N8O2 — CID 153381440

IUPACethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCC4CCN(C)CC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O2.C2H6/c1-4-19(32-3)20-26-23-28-22(27-21(24)31(23)29-20)25-12-9-16-5-7-18(8-6-16)33-15-17-10-13-30(2)14-11-17;1-2/h4-8,17H,9-15H2,1-3H3,(H3,24,25,26,27,28,29);1-2H3/b19-4-;
InChIKeyWRXHTYRTCFDUNH-YOJQKEKBSA-N
MW482.63 g/mol
LogP3.51
Rot. Bonds9

About ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 153381440) has the molecular formula C25H38N8O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID153381440
Molecular FormulaC25H38N8O2
Molecular Weight482.63 g/mol
Exact Mass482.31
IUPAC Nameethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCC4CCN(C)CC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O2.C2H6/c1-4-19(32-3)20-26-23-28-22(27-21(24)31(23)29-20)25-12-9-16-5-7-18(8-6-16)33-15-17-10-13-30(2)14-11-17;1-2/h4-8,17H,9-15H2,1-3H3,(H3,24,25,26,27,28,29);1-2H3/b19-4-;
InChIKeyWRXHTYRTCFDUNH-YOJQKEKBSA-N
XLogP3.51
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[3-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107692772
1-Ethyl-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 109730405
2-[(4-Ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine
CID 109731757
1-[2-(Methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 109732505
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine
CID 109860255
5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
CID 13189823
5-(methoxymethyl)-2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-1,2,4-triazol-3-amine
CID 20270280
2-[1-Methyl-5-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1,2,4-triazol-3-yl]propan-2-ol
CID 20270296
2-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-5-(prop-2-enoxymethyl)-1,2,4-triazol-3-amine
CID 20437328
5-[4-(dimethylamino)butoxymethyl]-2-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
CID 20437335

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 153381440) is ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is C/C=C(\OC)c1nc2nc(NCCc3ccc(OCC4CCN(C)CC4)cc3)nc(N)n2n1.CC.
What is the InChIKey of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is WRXHTYRTCFDUNH-YOJQKEKBSA-N. The full InChI is InChI=1S/C23H32N8O2.C2H6/c1-4-19(32-3)20-26-23-28-22(27-21(24)31(23)29-20)25-12-9-16-5-7-18(8-6-16)33-15-17-10-13-30(2)14-11-17;1-2/h4-8,17H,9-15H2,1-3H3,(H3,24,25,26,27,28,29);1-2H3/b19-4-;.
What are the key properties of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]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-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 482.63 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 153381440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).