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

C25H38N8O2 — CID 153381507

IUPACethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCCN4CCCCC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O2.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-12-11-17-7-9-18(10-8-17)33-16-15-30-13-5-4-6-14-30;1-2/h3,7-10H,4-6,11-16H2,1-2H3,(H3,24,25,26,27,28,29);1-2H3/b19-3-;
InChIKeyJYPQFADDVHBERW-FSOQOBMASA-N
MW482.63 g/mol
LogP3.65
Rot. Bonds10

About ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 153381507) 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-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID153381507
Molecular FormulaC25H38N8O2
Molecular Weight482.63 g/mol
Exact Mass482.31
IUPAC Nameethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC/C=C(\OC)c1nc2nc(NCCc3ccc(OCCN4CCCCC4)cc3)nc(N)n2n1.CC
InChIInChI=1S/C23H32N8O2.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-12-11-17-7-9-18(10-8-17)33-16-15-30-13-5-4-6-14-30;1-2/h3,7-10H,4-6,11-16H2,1-2H3,(H3,24,25,26,27,28,29);1-2H3/b19-3-;
InChIKeyJYPQFADDVHBERW-FSOQOBMASA-N
XLogP3.65
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.65
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-(2-piperidin-1-ylethoxy)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
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[2-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076320
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
[3-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107665562
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
(1S)-1-[2-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107718635

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 153381507) is ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is C/C=C(\OC)c1nc2nc(NCCc3ccc(OCCN4CCCCC4)cc3)nc(N)n2n1.CC.
What is the InChIKey of ethane;2-[(Z)-1-methoxyprop-1-enyl]-5-N-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is JYPQFADDVHBERW-FSOQOBMASA-N. The full InChI is InChI=1S/C23H32N8O2.C2H6/c1-3-19(32-2)20-26-23-28-22(27-21(24)31(23)29-20)25-12-11-17-7-9-18(10-8-17)33-16-15-30-13-5-4-6-14-30;1-2/h3,7-10H,4-6,11-16H2,1-2H3,(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-(2-piperidin-1-ylethoxy)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-(2-piperidin-1-ylethoxy)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 3.65, 10 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-(2-piperidin-1-ylethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 153381507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).