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

C17H19ClN6S — CID 134473735

IUPAC1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
InChIKeyUVMSWNKXHCSARG-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.48
Rot. Bonds3

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

1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473735) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473735
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
InChIKeyUVMSWNKXHCSARG-UHFFFAOYSA-N
XLogP3.48
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473735) is 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is UVMSWNKXHCSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 374.90 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134473735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).