N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine

C22H25FN6 — CID 142575437

IUPACN-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCF)CC1
InChIInChI=1S/C22H25FN6/c1-16(29-10-4-20(5-11-29)25-7-6-23)28-22-13-19-12-17(2-3-18(19)14-27-22)21-15-24-8-9-26-21/h2-3,8-9,12-15,20,25H,1,4-7,10-11H2,(H,27,28)
InChIKeyTUMMTDIRTDNSSK-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.60
Rot. Bonds7

About N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine

N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine (PubChem CID 142575437) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
PubChem CID142575437
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC NameN-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCF)CC1
InChIInChI=1S/C22H25FN6/c1-16(29-10-4-20(5-11-29)25-7-6-23)28-22-13-19-12-17(2-3-18(19)14-27-22)21-15-24-8-9-26-21/h2-3,8-9,12-15,20,25H,1,4-7,10-11H2,(H,27,28)
InChIKeyTUMMTDIRTDNSSK-UHFFFAOYSA-N
XLogP3.60
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
CID 160910766
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606067
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
(1R,4R)-5-methyl-N-(6-pyrazin-2-ylisoquinolin-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 138606111
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580180
1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 161114502
4-(2-fluoroethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]piperidine-1-carboxamide
CID 138589977

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine?
The IUPAC name of N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine (CID 142575437) is N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCF)CC1.
What is the InChIKey of N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine?
The InChIKey is TUMMTDIRTDNSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6/c1-16(29-10-4-20(5-11-29)25-7-6-23)28-22-13-19-12-17(2-3-18(19)14-27-22)21-15-24-8-9-26-21/h2-3,8-9,12-15,20,25H,1,4-7,10-11H2,(H,27,28).
What are the key properties of N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine?
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine has a molecular weight of 392.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine is sourced from PubChem (CID 142575437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).