7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine

C21H15ClF2N4OS — CID 156833388

IUPAC7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F
InChIInChI=1S/C21H15ClF2N4OS/c1-29-21-17(8-14(22)10-27-21)30-28-16-5-4-15(23)19(20(16)24)12-3-2-11-7-18(25)26-9-13(11)6-12/h2-10,28H,1H3,(H2,25,26)
InChIKeyAXJHFMXSXNVBGZ-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.94
Rot. Bonds5

About 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine

7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine (PubChem CID 156833388) has the molecular formula C21H15ClF2N4OS and a molecular weight of 444.89 g/mol. Its IUPAC name is 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
PubChem CID156833388
Molecular FormulaC21H15ClF2N4OS
Molecular Weight444.89 g/mol
Exact Mass444.06
IUPAC Name7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F
InChIInChI=1S/C21H15ClF2N4OS/c1-29-21-17(8-14(22)10-27-21)30-28-16-5-4-15(23)19(20(16)24)12-3-2-11-7-18(25)26-9-13(11)6-12/h2-10,28H,1H3,(H2,25,26)
InChIKeyAXJHFMXSXNVBGZ-UHFFFAOYSA-N
XLogP5.94
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
CID 169156170
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
CID 169156237
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892
6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine
CID 170575831
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
CID 163369489
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 163369073
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane
CID 163369107
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline
CID 164593738
6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
CID 156833105
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine?
The IUPAC name of 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine (CID 156833388) is 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine.
What is the SMILES notation for 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine?
The canonical SMILES for 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine is COc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F.
What is the InChIKey of 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine?
The InChIKey is AXJHFMXSXNVBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4OS/c1-29-21-17(8-14(22)10-27-21)30-28-16-5-4-15(23)19(20(16)24)12-3-2-11-7-18(25)26-9-13(11)6-12/h2-10,28H,1H3,(H2,25,26).
What are the key properties of 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine?
7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine has a molecular weight of 444.89 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine is sourced from PubChem (CID 156833388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).