N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine

C27H28FN7S — CID 166787298

IUPACN-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)c1ccnc(SC2CNC2)c1
InChIInChI=1S/C27H28FN7S/c1-18(19-4-6-30-27(12-19)36-23-14-29-15-23)33-26-11-22-10-20(2-3-21(22)13-31-26)24-16-32-35-9-8-34(7-5-28)17-25(24)35/h2-4,6,10-13,16,23,29H,1,5,7-9,14-15,17H2,(H,31,33)
InChIKeyIJUVSGVSGVALMT-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.43
Rot. Bonds8

About N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine

N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine (PubChem CID 166787298) has the molecular formula C27H28FN7S and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine
PubChem CID166787298
Molecular FormulaC27H28FN7S
Molecular Weight501.64 g/mol
Exact Mass501.21
IUPAC NameN-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)c1ccnc(SC2CNC2)c1
InChIInChI=1S/C27H28FN7S/c1-18(19-4-6-30-27(12-19)36-23-14-29-15-23)33-26-11-22-10-20(2-3-21(22)13-31-26)24-16-32-35-9-8-34(7-5-28)17-25(24)35/h2-4,6,10-13,16,23,29H,1,5,7-9,14-15,17H2,(H,31,33)
InChIKeyIJUVSGVSGVALMT-UHFFFAOYSA-N
XLogP4.43
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine?
The IUPAC name of N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine (CID 166787298) is N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine?
The canonical SMILES for N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)c1ccnc(SC2CNC2)c1.
What is the InChIKey of N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine?
The InChIKey is IJUVSGVSGVALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7S/c1-18(19-4-6-30-27(12-19)36-23-14-29-15-23)33-26-11-22-10-20(2-3-21(22)13-31-26)24-16-32-35-9-8-34(7-5-28)17-25(24)35/h2-4,6,10-13,16,23,29H,1,5,7-9,14-15,17H2,(H,31,33).
What are the key properties of N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine?
N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine has a molecular weight of 501.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azetidin-3-ylsulfanyl)-4-pyridinyl]ethenyl]-6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-amine is sourced from PubChem (CID 166787298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).