N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine

C21H17ClFN5OS — CID 142590388

IUPACN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine
SMILESCCc1cc(-c2ncc(NSc3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C21H17ClFN5OS/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(29-2)26-17(11-24-19)28-30-16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyUYZLAQKILLFVOG-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.57
Rot. Bonds6

About N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine

N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine (PubChem CID 142590388) has the molecular formula C21H17ClFN5OS and a molecular weight of 441.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine
PubChem CID142590388
Molecular FormulaC21H17ClFN5OS
Molecular Weight441.92 g/mol
Exact Mass441.08
IUPAC NameN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine
SMILESCCc1cc(-c2ncc(NSc3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C21H17ClFN5OS/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(29-2)26-17(11-24-19)28-30-16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyUYZLAQKILLFVOG-UHFFFAOYSA-N
XLogP5.57
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 145976442
N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]butane-1-sulfonamide
CID 145963908
US11840523, Lbc-00004 05
CID 137351762
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 121416194
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide
CID 121416196
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
CID 121416389
6-[2-(3-Chloro-4-fluorophenyl)-5-methoxy-3-pyridinyl]quinazolin-4-amine
CID 118437795
6-[2-(5-Chloro-2-fluorophenyl)-5-methoxy-3-pyridinyl]quinazolin-4-amine
CID 118437882
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 137351410
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137351779
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137351927
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 137351965

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine?
The IUPAC name of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine (CID 142590388) is N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine.
What is the SMILES notation for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine?
The canonical SMILES for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine is CCc1cc(-c2ncc(NSc3ccccc3Cl)nc2OC)cc2cnc(F)nc12.
What is the InChIKey of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine?
The InChIKey is UYZLAQKILLFVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5OS/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(29-2)26-17(11-24-19)28-30-16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28).
What are the key properties of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine?
N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine has a molecular weight of 441.92 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine is sourced from PubChem (CID 142590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).