N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C22H19ClFN5O2S — CID 164809106

IUPACN-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN5O2S/c1-13(14-3-6-17(24)7-4-14)28-22-18-9-15(5-8-19(18)26-12-27-22)16-10-20(21(23)25-11-16)29-32(2,30)31/h3-13,29H,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyNPLFWTJSPSGQTK-CYBMUJFWSA-N
MW471.95 g/mol
LogP5.03
Rot. Bonds6

About N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 164809106) has the molecular formula C22H19ClFN5O2S and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID164809106
Molecular FormulaC22H19ClFN5O2S
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC NameN-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN5O2S/c1-13(14-3-6-17(24)7-4-14)28-22-18-9-15(5-8-19(18)26-12-27-22)16-10-20(21(23)25-11-16)29-32(2,30)31/h3-13,29H,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyNPLFWTJSPSGQTK-CYBMUJFWSA-N
XLogP5.03
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 164809106) is N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is C[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is NPLFWTJSPSGQTK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S/c1-13(14-3-6-17(24)7-4-14)28-22-18-9-15(5-8-19(18)26-12-27-22)16-10-20(21(23)25-11-16)29-32(2,30)31/h3-13,29H,1-2H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 471.95 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164809106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).