6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

C19H22BrN7O2 — CID 168821272

IUPAC6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCOc1cc(Nc2nc(Br)cn3ncnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C19H22BrN7O2/c1-28-16-8-13(23-18-19-21-12-22-27(19)9-17(20)24-18)2-3-15(16)26-6-4-25(5-7-26)14-10-29-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,23,24)
InChIKeyPVDGLJFZVQFADP-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.16
Rot. Bonds5

About 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 168821272) has the molecular formula C19H22BrN7O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID168821272
Molecular FormulaC19H22BrN7O2
Molecular Weight460.34 g/mol
Exact Mass459.10
IUPAC Name6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCOc1cc(Nc2nc(Br)cn3ncnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C19H22BrN7O2/c1-28-16-8-13(23-18-19-21-12-22-27(19)9-17(20)24-18)2-3-15(16)26-6-4-25(5-7-26)14-10-29-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,23,24)
InChIKeyPVDGLJFZVQFADP-UHFFFAOYSA-N
XLogP2.16
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine with MolForge

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Related Compounds

6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 86705413
6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 72695259
2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol
CID 90027384
7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one
CID 72694449
2-[5-[[6-(6-amino-5-methylpyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol
CID 118161065
5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile
CID 118980322
5-chloro-N-(3-methoxy-4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 141202625
2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980437
2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121261896
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 72695669
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 91489187

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 168821272) is 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is COc1cc(Nc2nc(Br)cn3ncnc23)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is PVDGLJFZVQFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O2/c1-28-16-8-13(23-18-19-21-12-22-27(19)9-17(20)24-18)2-3-15(16)26-6-4-25(5-7-26)14-10-29-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,23,24).
What are the key properties of 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 460.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 168821272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).