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

C17H18ClFN6S — CID 135388232

IUPAC[1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine
SMILESNCC1(F)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H18ClFN6S/c18-11-3-1-2-4-12(11)26-16-14-15(23-24-16)22-13(9-21-14)25-7-5-17(19,10-20)6-8-25/h1-4,9H,5-8,10,20H2,(H,22,23,24)
InChIKeyQEYBQQBNUXWYMH-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.42
Rot. Bonds4

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

[1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine (PubChem CID 135388232) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine
PubChem CID135388232
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name[1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine
SMILESNCC1(F)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C17H18ClFN6S/c18-11-3-1-2-4-12(11)26-16-14-15(23-24-16)22-13(9-21-14)25-7-5-17(19,10-20)6-8-25/h1-4,9H,5-8,10,20H2,(H,22,23,24)
InChIKeyQEYBQQBNUXWYMH-UHFFFAOYSA-N
XLogP3.42
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.42
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-fluoropiperidin-4-yl]methanamine?
The IUPAC name of [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine (CID 135388232) is [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine is NCC1(F)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-fluoropiperidin-4-yl]methanamine?
The InChIKey is QEYBQQBNUXWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c18-11-3-1-2-4-12(11)26-16-14-15(23-24-16)22-13(9-21-14)25-7-5-17(19,10-20)6-8-25/h1-4,9H,5-8,10,20H2,(H,22,23,24).
What are the key properties of [1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine?
[1-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine has a molecular weight of 392.89 g/mol, XLogP of 3.42, 4 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-fluoropiperidin-4-yl]methanamine is sourced from PubChem (CID 135388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).