(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol

C23H29N5S — CID 166954545

IUPAC(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
SMILESCn1cc(-c2ccc3cnc(N/C(=C\CS)C(C)(C)N4CCCC4)cc3c2)cn1
InChIInChI=1S/C23H29N5S/c1-23(2,28-9-4-5-10-28)21(8-11-29)26-22-13-19-12-17(6-7-18(19)14-24-22)20-15-25-27(3)16-20/h6-8,12-16,29H,4-5,9-11H2,1-3H3,(H,24,26)/b21-8-
InChIKeyHAUKNQJZEDEZRU-WNFQYIGGSA-N
MW407.59 g/mol
LogP4.74
Rot. Bonds6

About (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol

(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol (PubChem CID 166954545) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
PubChem CID166954545
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
SMILESCn1cc(-c2ccc3cnc(N/C(=C\CS)C(C)(C)N4CCCC4)cc3c2)cn1
InChIInChI=1S/C23H29N5S/c1-23(2,28-9-4-5-10-28)21(8-11-29)26-22-13-19-12-17(6-7-18(19)14-24-22)20-15-25-27(3)16-20/h6-8,12-16,29H,4-5,9-11H2,1-3H3,(H,24,26)/b21-8-
InChIKeyHAUKNQJZEDEZRU-WNFQYIGGSA-N
XLogP4.74
TPSA45.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 166702449
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
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
CID 166954294
N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166702094
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol?
The IUPAC name of (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol (CID 166954545) is (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol.
What is the SMILES notation for (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol?
The canonical SMILES for (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol is Cn1cc(-c2ccc3cnc(N/C(=C\CS)C(C)(C)N4CCCC4)cc3c2)cn1.
What is the InChIKey of (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol?
The InChIKey is HAUKNQJZEDEZRU-WNFQYIGGSA-N. The full InChI is InChI=1S/C23H29N5S/c1-23(2,28-9-4-5-10-28)21(8-11-29)26-22-13-19-12-17(6-7-18(19)14-24-22)20-15-25-27(3)16-20/h6-8,12-16,29H,4-5,9-11H2,1-3H3,(H,24,26)/b21-8-.
What are the key properties of (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol?
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol has a molecular weight of 407.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol is sourced from PubChem (CID 166954545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).