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'}

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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).