2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride

C22H28Cl2N8O — CID 167441415

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride
SMILESCN1CCn2ncc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)c21.Cl.Cl
InChIInChI=1S/C22H26N8O.2ClH/c1-28-8-9-30-21(28)17(11-25-30)15-4-5-16(20(31)10-15)18-12-24-22(27-26-18)29-7-6-23-19(13-29)14-2-3-14;;/h4-5,10-12,14,19,23,31H,2-3,6-9,13H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyKXUNJEZJGFNMLS-JQDLGSOUSA-N
MW491.43 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride (PubChem CID 167441415) has the molecular formula C22H28Cl2N8O and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride
PubChem CID167441415
Molecular FormulaC22H28Cl2N8O
Molecular Weight491.43 g/mol
Exact Mass490.18
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride
SMILESCN1CCn2ncc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)c21.Cl.Cl
InChIInChI=1S/C22H26N8O.2ClH/c1-28-8-9-30-21(28)17(11-25-30)15-4-5-16(20(31)10-15)18-12-24-22(27-26-18)29-7-6-23-19(13-29)14-2-3-14;;/h4-5,10-12,14,19,23,31H,2-3,6-9,13H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyKXUNJEZJGFNMLS-JQDLGSOUSA-N
XLogP2.59
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride (CID 167441415) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride is CN1CCn2ncc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)c21.Cl.Cl.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride?
The InChIKey is KXUNJEZJGFNMLS-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H26N8O.2ClH/c1-28-8-9-30-21(28)17(11-25-30)15-4-5-16(20(31)10-15)18-12-24-22(27-26-18)29-7-6-23-19(13-29)14-2-3-14;;/h4-5,10-12,14,19,23,31H,2-3,6-9,13H2,1H3;2*1H/t19-;;/m1../s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride has a molecular weight of 491.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride is sourced from PubChem (CID 167441415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).