6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine

C21H25N5 — CID 166954289

IUPAC6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)[C@H](C)N1CCCC1
InChIInChI=1S/C21H25N5/c1-15(16(2)26-8-4-5-9-26)24-21-11-19-10-17(6-7-18(19)12-22-21)20-13-23-25(3)14-20/h6-7,10-14,16H,1,4-5,8-9H2,2-3H3,(H,22,24)/t16-/m0/s1
InChIKeyWSWDVEVPZDBJNZ-INIZCTEOSA-N
MW347.47 g/mol
LogP4.05
Rot. Bonds5

About 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine

6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine (PubChem CID 166954289) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
PubChem CID166954289
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)[C@H](C)N1CCCC1
InChIInChI=1S/C21H25N5/c1-15(16(2)26-8-4-5-9-26)24-21-11-19-10-17(6-7-18(19)12-22-21)20-13-23-25(3)14-20/h6-7,10-14,16H,1,4-5,8-9H2,2-3H3,(H,22,24)/t16-/m0/s1
InChIKeyWSWDVEVPZDBJNZ-INIZCTEOSA-N
XLogP4.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine with MolForge

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Related Compounds

6-(3-methylimidazol-4-yl)-N-(3-piperidin-1-ylbut-1-en-2-yl)isoquinolin-3-amine
CID 166954580
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954663
(2S)-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]-2-pyrrolidin-1-ylpropanamide
CID 138591844
6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 154654901
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
N-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575205

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine (CID 166954289) is 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)[C@H](C)N1CCCC1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine?
The InChIKey is WSWDVEVPZDBJNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5/c1-15(16(2)26-8-4-5-9-26)24-21-11-19-10-17(6-7-18(19)12-22-21)20-13-23-25(3)14-20/h6-7,10-14,16H,1,4-5,8-9H2,2-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine?
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine has a molecular weight of 347.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 166954289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).