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

C17H18ClFN6 — CID 134379003

IUPAC1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(-c4cc(Cl)ccc4F)[nH]nc3n2)CC1
InChIInChI=1S/C17H18ClFN6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)11-8-10(18)2-3-12(11)19/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
InChIKeyQZXQTHDITUTWQN-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.13
Rot. Bonds2

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

1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134379003) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134379003
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC Name1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(-c4cc(Cl)ccc4F)[nH]nc3n2)CC1
InChIInChI=1S/C17H18ClFN6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)11-8-10(18)2-3-12(11)19/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
InChIKeyQZXQTHDITUTWQN-UHFFFAOYSA-N
XLogP3.13
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134379003) is 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(-c4cc(Cl)ccc4F)[nH]nc3n2)CC1.
What is the InChIKey of 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is QZXQTHDITUTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)11-8-10(18)2-3-12(11)19/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24).
What are the key properties of 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 360.82 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134379003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).