N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

C21H25N9 — CID 135900400

IUPACN-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4cn[nH]c4)n4ncnc34)cc2)CC1
InChIInChI=1S/C21H25N9/c1-15(2)28-7-9-29(10-8-28)18-5-3-17(4-6-18)27-20-21-23-14-26-30(21)19(13-22-20)16-11-24-25-12-16/h3-6,11-15H,7-10H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyMGRBMXPGSUXSTD-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.79
Rot. Bonds5

About N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 135900400) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID135900400
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC NameN-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4cn[nH]c4)n4ncnc34)cc2)CC1
InChIInChI=1S/C21H25N9/c1-15(2)28-7-9-29(10-8-28)18-5-3-17(4-6-18)27-20-21-23-14-26-30(21)19(13-22-20)16-11-24-25-12-16/h3-6,11-15H,7-10H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyMGRBMXPGSUXSTD-UHFFFAOYSA-N
XLogP2.79
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 135900400) is N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is CC(C)N1CCN(c2ccc(Nc3ncc(-c4cn[nH]c4)n4ncnc34)cc2)CC1.
What is the InChIKey of N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is MGRBMXPGSUXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9/c1-15(2)28-7-9-29(10-8-28)18-5-3-17(4-6-18)27-20-21-23-14-26-30(21)19(13-22-20)16-11-24-25-12-16/h3-6,11-15H,7-10H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 403.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 135900400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).