N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine

C26H32N6S — CID 145392121

IUPACN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine
SMILESCNc1cc2cc(-c3cnn(C)c3)ccc2cn1.CSCc1ccnc(CN2CCCC2)c1
InChIInChI=1S/C14H14N4.C12H18N2S/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-15-10-11-4-5-13-12(8-11)9-14-6-2-3-7-14/h3-9H,1-2H3,(H,15,16);4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyCSLAREPIMZWQPT-UHFFFAOYSA-N
MW460.65 g/mol
LogP5.22
Rot. Bonds6

About N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine

N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 145392121) has the molecular formula C26H32N6S and a molecular weight of 460.65 g/mol. Its IUPAC name is N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound NameN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID145392121
Molecular FormulaC26H32N6S
Molecular Weight460.65 g/mol
Exact Mass460.24
IUPAC NameN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine
SMILESCNc1cc2cc(-c3cnn(C)c3)ccc2cn1.CSCc1ccnc(CN2CCCC2)c1
InChIInChI=1S/C14H14N4.C12H18N2S/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-15-10-11-4-5-13-12(8-11)9-14-6-2-3-7-14/h3-9H,1-2H3,(H,15,16);4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyCSLAREPIMZWQPT-UHFFFAOYSA-N
XLogP5.22
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954965
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
CID 145392531
N-[cyclopropyl-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166786958
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-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxamide
CID 138587835
1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 145392446
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166955007
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
CID 147197229

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine (CID 145392121) is N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine is CNc1cc2cc(-c3cnn(C)c3)ccc2cn1.CSCc1ccnc(CN2CCCC2)c1.
What is the InChIKey of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is CSLAREPIMZWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4.C12H18N2S/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-15-10-11-4-5-13-12(8-11)9-14-6-2-3-7-14/h3-9H,1-2H3,(H,15,16);4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine?
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 460.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 145392121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).