N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine

C19H19ClN4OS — CID 171404382

IUPACN-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine
SMILESCS(=O)(CC1CC1)=Nc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C19H19ClN4OS/c1-26(25,12-13-2-3-13)24-15-4-6-17-14(10-15)8-9-21-19(17)23-16-5-7-18(20)22-11-16/h4-11,13H,2-3,12H2,1H3,(H,21,23)
InChIKeyCLIWIUHWECPQNG-UHFFFAOYSA-N
MW386.91 g/mol
LogP5.17
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine (PubChem CID 171404382) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine
PubChem CID171404382
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine
SMILESCS(=O)(CC1CC1)=Nc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C19H19ClN4OS/c1-26(25,12-13-2-3-13)24-15-4-6-17-14(10-15)8-9-21-19(17)23-16-5-7-18(20)22-11-16/h4-11,13H,2-3,12H2,1H3,(H,21,23)
InChIKeyCLIWIUHWECPQNG-UHFFFAOYSA-N
XLogP5.17
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine with MolForge

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 170450422
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine
CID 170435731
trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
CID 170614580
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
CID 170450423

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine (CID 171404382) is N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine is CS(=O)(CC1CC1)=Nc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine?
The InChIKey is CLIWIUHWECPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-26(25,12-13-2-3-13)24-15-4-6-17-14(10-15)8-9-21-19(17)23-16-5-7-18(20)22-11-16/h4-11,13H,2-3,12H2,1H3,(H,21,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine has a molecular weight of 386.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine is sourced from PubChem (CID 171404382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).