6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one

C19H27N7O2 — CID 24847158

IUPAC6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one
SMILESCn1nc(N)c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)nc1=O
InChIInChI=1S/C19H27N7O2/c1-25-19(27)23-18(17(20)24-25)22-8-3-6-12-28-16-13-15(7-9-21-16)14-26-10-4-2-5-11-26/h3,6-7,9,13H,2,4-5,8,10-12,14H2,1H3,(H2,20,24)(H,22,23,27)/b6-3-
InChIKeyARXQFNNCFAINRR-UTCJRWHESA-N
MW385.47 g/mol
LogP1.19
Rot. Bonds8

About 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one

6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one (PubChem CID 24847158) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one
PubChem CID24847158
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one
SMILESCn1nc(N)c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)nc1=O
InChIInChI=1S/C19H27N7O2/c1-25-19(27)23-18(17(20)24-25)22-8-3-6-12-28-16-13-15(7-9-21-16)14-26-10-4-2-5-11-26/h3,6-7,9,13H,2,4-5,8,10-12,14H2,1H3,(H2,20,24)(H,22,23,27)/b6-3-
InChIKeyARXQFNNCFAINRR-UTCJRWHESA-N
XLogP1.19
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one (CID 24847158) is 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one is Cn1nc(N)c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)nc1=O.
What is the InChIKey of 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one?
The InChIKey is ARXQFNNCFAINRR-UTCJRWHESA-N. The full InChI is InChI=1S/C19H27N7O2/c1-25-19(27)23-18(17(20)24-25)22-8-3-6-12-28-16-13-15(7-9-21-16)14-26-10-4-2-5-11-26/h3,6-7,9,13H,2,4-5,8,10-12,14H2,1H3,(H2,20,24)(H,22,23,27)/b6-3-.
What are the key properties of 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one?
6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one has a molecular weight of 385.47 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-5-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-1,2,4-triazin-3-one is sourced from PubChem (CID 24847158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).