6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine

C22H19ClFN5S — CID 164556435

IUPAC6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine
SMILESCSNc1cc(-c2ccc3ncnc(NC(C)c4cccc(F)c4)c3c2)cnc1Cl
InChIInChI=1S/C22H19ClFN5S/c1-13(14-4-3-5-17(24)8-14)28-22-18-9-15(6-7-19(18)26-12-27-22)16-10-20(29-30-2)21(23)25-11-16/h3-13,29H,1-2H3,(H,26,27,28)
InChIKeyAMAYFMCRYLMEBH-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.35
Rot. Bonds6

About 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine

6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine (PubChem CID 164556435) has the molecular formula C22H19ClFN5S and a molecular weight of 439.95 g/mol. Its IUPAC name is 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine
PubChem CID164556435
Molecular FormulaC22H19ClFN5S
Molecular Weight439.95 g/mol
Exact Mass439.10
IUPAC Name6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine
SMILESCSNc1cc(-c2ccc3ncnc(NC(C)c4cccc(F)c4)c3c2)cnc1Cl
InChIInChI=1S/C22H19ClFN5S/c1-13(14-4-3-5-17(24)8-14)28-22-18-9-15(6-7-19(18)26-12-27-22)16-10-20(29-30-2)21(23)25-11-16/h3-13,29H,1-2H3,(H,26,27,28)
InChIKeyAMAYFMCRYLMEBH-UHFFFAOYSA-N
XLogP6.35
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164556421
N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
CID 164809130
3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367
6-(5-amino-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine
CID 164556375
6-chloro-N-[1-(3-fluorophenyl)ethyl]-5-propylpyrimidin-4-amine
CID 63730152
2-chloro-N-[1-(3-fluorophenyl)ethyl]pyridin-3-amine
CID 43690097
methyl 5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
CID 164556584
N-[1-(3-fluorophenyl)ethyl]-5-iodopyrimidin-4-amine
CID 66342562
5-fluoro-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80801900
6-fluoro-N-propan-2-ylquinazolin-4-amine
CID 71684168
6-[5-(1-methyltriazol-4-yl)-3-pyridinyl]-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 164556578
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine (CID 164556435) is 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine is CSNc1cc(-c2ccc3ncnc(NC(C)c4cccc(F)c4)c3c2)cnc1Cl.
What is the InChIKey of 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine?
The InChIKey is AMAYFMCRYLMEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5S/c1-13(14-4-3-5-17(24)8-14)28-22-18-9-15(6-7-19(18)26-12-27-22)16-10-20(29-30-2)21(23)25-11-16/h3-13,29H,1-2H3,(H,26,27,28).
What are the key properties of 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine?
6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine has a molecular weight of 439.95 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-5-(methylsulfanylamino)-3-pyridinyl]-N-[1-(3-fluorophenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 164556435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).