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

C17H18Cl2N6S — CID 134473731

IUPAC1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H18Cl2N6S/c1-17(20)5-7-25(8-6-17)12-9-21-14-15(22-12)23-24-16(14)26-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
InChIKeyJTHMZNHORYALTR-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.13
Rot. Bonds3

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

1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473731) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473731
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H18Cl2N6S/c1-17(20)5-7-25(8-6-17)12-9-21-14-15(22-12)23-24-16(14)26-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
InChIKeyJTHMZNHORYALTR-UHFFFAOYSA-N
XLogP4.13
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473731) is 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n2)CC1.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is JTHMZNHORYALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c1-17(20)5-7-25(8-6-17)12-9-21-14-15(22-12)23-24-16(14)26-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24).
What are the key properties of 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 409.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134473731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).