2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride

C20H25Cl2N7O — CID 167441409

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C20H23N7O.2ClH/c1-26-11-15(9-23-26)14-4-5-16(19(28)8-14)17-10-22-20(25-24-17)27-7-6-21-18(12-27)13-2-3-13;;/h4-5,8-11,13,18,21,28H,2-3,6-7,12H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyYGKNGQGCHTXQHP-JPKZNVRTSA-N
MW450.37 g/mol
LogP2.68
Rot. Bonds4

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride (PubChem CID 167441409) has the molecular formula C20H25Cl2N7O and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
PubChem CID167441409
Molecular FormulaC20H25Cl2N7O
Molecular Weight450.37 g/mol
Exact Mass449.15
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C20H23N7O.2ClH/c1-26-11-15(9-23-26)14-4-5-16(19(28)8-14)17-10-22-20(25-24-17)27-7-6-21-18(12-27)13-2-3-13;;/h4-5,8-11,13,18,21,28H,2-3,6-7,12H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyYGKNGQGCHTXQHP-JPKZNVRTSA-N
XLogP2.68
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
CID 156887828
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
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
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
CID 156887472
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol
CID 156887371
5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887428
2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 139549307
5-(2,7-dimethylindazol-5-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887542
3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole
CID 167441394
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
5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887633
5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887348

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride (CID 167441409) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride is Cl.Cl.Cn1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is YGKNGQGCHTXQHP-JPKZNVRTSA-N. The full InChI is InChI=1S/C20H23N7O.2ClH/c1-26-11-15(9-23-26)14-4-5-16(19(28)8-14)17-10-22-20(25-24-17)27-7-6-21-18(12-27)13-2-3-13;;/h4-5,8-11,13,18,21,28H,2-3,6-7,12H2,1H3;2*1H/t18-;;/m1../s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 450.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 167441409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).