6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one

C20H21ClFN5OS — CID 155443806

IUPAC6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCc1c(Nc2c(F)ccc(NSN3CCCC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21ClFN5OS/c1-12-14(7-8-15-17(12)20(28)26(2)11-23-15)24-19-13(22)5-6-16(18(19)21)25-29-27-9-3-4-10-27/h5-8,11,24-25H,3-4,9-10H2,1-2H3
InChIKeyKLCDBVMFUWUUTK-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.85
Rot. Bonds5

About 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one

6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (PubChem CID 155443806) has the molecular formula C20H21ClFN5OS and a molecular weight of 433.94 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
PubChem CID155443806
Molecular FormulaC20H21ClFN5OS
Molecular Weight433.94 g/mol
Exact Mass433.11
IUPAC Name6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCc1c(Nc2c(F)ccc(NSN3CCCC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21ClFN5OS/c1-12-14(7-8-15-17(12)20(28)26(2)11-23-15)24-19-13(22)5-6-16(18(19)21)25-29-27-9-3-4-10-27/h5-8,11,24-25H,3-4,9-10H2,1-2H3
InChIKeyKLCDBVMFUWUUTK-UHFFFAOYSA-N
XLogP4.85
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
CID 155747846
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
CID 166885112
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
CID 155747889
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
6-[(3,5-difluoro-2-methyl-4-pyridinyl)amino]-3,5-dimethylquinazolin-4-one
CID 155747852
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
CID 155434902
5-chloro-6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3-methyl-4-oxoquinazoline
CID 165149899

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The IUPAC name of 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (CID 155443806) is 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is Cc1c(Nc2c(F)ccc(NSN3CCCC3)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The InChIKey is KLCDBVMFUWUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5OS/c1-12-14(7-8-15-17(12)20(28)26(2)11-23-15)24-19-13(22)5-6-16(18(19)21)25-29-27-9-3-4-10-27/h5-8,11,24-25H,3-4,9-10H2,1-2H3.
What are the key properties of 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one has a molecular weight of 433.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 155443806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).