1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C17H17BrCl2N6 — CID 147149449

IUPAC1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1
InChIInChI=1S/C17H17BrCl2N6/c1-17(21)5-7-26(8-6-17)16-14(18)22-13-12(24-25-15(13)23-16)9-3-2-4-10(19)11(9)20/h2-4H,5-8,21H2,1H3,(H,23,24,25)
InChIKeyBTSAJGLYIXMGIP-UHFFFAOYSA-N
MW456.18 g/mol
LogP4.41
Rot. Bonds2

About 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 147149449) has the molecular formula C17H17BrCl2N6 and a molecular weight of 456.18 g/mol. Its IUPAC name is 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID147149449
Molecular FormulaC17H17BrCl2N6
Molecular Weight456.18 g/mol
Exact Mass454.01
IUPAC Name1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1
InChIInChI=1S/C17H17BrCl2N6/c1-17(21)5-7-26(8-6-17)16-14(18)22-13-12(24-25-15(13)23-16)9-3-2-4-10(19)11(9)20/h2-4H,5-8,21H2,1H3,(H,23,24,25)
InChIKeyBTSAJGLYIXMGIP-UHFFFAOYSA-N
XLogP4.41
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 147149449) is 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2Br)CC1.
What is the InChIKey of 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is BTSAJGLYIXMGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N6/c1-17(21)5-7-26(8-6-17)16-14(18)22-13-12(24-25-15(13)23-16)9-3-2-4-10(19)11(9)20/h2-4H,5-8,21H2,1H3,(H,23,24,25).
What are the key properties of 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 456.18 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 147149449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).