2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride

C21H25Cl2N9O — CID 156887678

IUPAC2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cn5ncnc5cn4)cc3O)nn2)CCN1.Cl.Cl
InChIInChI=1S/C21H23N9O.2ClH/c1-13(2)17-10-29(6-5-22-17)21-24-8-16(27-28-21)15-4-3-14(7-19(15)31)18-11-30-20(9-23-18)25-12-26-30;;/h3-4,7-9,11-13,17,22,31H,5-6,10H2,1-2H3;2*1H/t17-;;/m1../s1
InChIKeyUILHQRPEUDSDGX-ZEECNFPPSA-N
MW490.40 g/mol
LogP2.63
Rot. Bonds4

About 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride

2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride (PubChem CID 156887678) has the molecular formula C21H25Cl2N9O and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
PubChem CID156887678
Molecular FormulaC21H25Cl2N9O
Molecular Weight490.40 g/mol
Exact Mass489.16
IUPAC Name2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cn5ncnc5cn4)cc3O)nn2)CCN1.Cl.Cl
InChIInChI=1S/C21H23N9O.2ClH/c1-13(2)17-10-29(6-5-22-17)21-24-8-16(27-28-21)15-4-3-14(7-19(15)31)18-11-30-20(9-23-18)25-12-26-30;;/h3-4,7-9,11-13,17,22,31H,5-6,10H2,1-2H3;2*1H/t17-;;/m1../s1
InChIKeyUILHQRPEUDSDGX-ZEECNFPPSA-N
XLogP2.63
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride (CID 156887678) is 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cn5ncnc5cn4)cc3O)nn2)CCN1.Cl.Cl.
What is the InChIKey of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride?
The InChIKey is UILHQRPEUDSDGX-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H23N9O.2ClH/c1-13(2)17-10-29(6-5-22-17)21-24-8-16(27-28-21)15-4-3-14(7-19(15)31)18-11-30-20(9-23-18)25-12-26-30;;/h3-4,7-9,11-13,17,22,31H,5-6,10H2,1-2H3;2*1H/t17-;;/m1../s1.
What are the key properties of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride?
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride has a molecular weight of 490.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride is sourced from PubChem (CID 156887678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).