N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C21H17ClFN5O2S — CID 164978282

IUPACN-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)ccc1F
InChIInChI=1S/C21H17ClFN5O2S/c1-12-7-15(4-5-17(12)23)27-21-16-8-13(3-6-18(16)25-11-26-21)14-9-19(20(22)24-10-14)28-31(2,29)30/h3-11,28H,1-2H3,(H,25,26,27)
InChIKeyFCJZFCYQALGECY-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.91
Rot. Bonds5

About N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 164978282) has the molecular formula C21H17ClFN5O2S and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID164978282
Molecular FormulaC21H17ClFN5O2S
Molecular Weight457.92 g/mol
Exact Mass457.08
IUPAC NameN-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)ccc1F
InChIInChI=1S/C21H17ClFN5O2S/c1-12-7-15(4-5-17(12)23)27-21-16-8-13(3-6-18(16)25-11-26-21)14-9-19(20(22)24-10-14)28-31(2,29)30/h3-11,28H,1-2H3,(H,25,26,27)
InChIKeyFCJZFCYQALGECY-UHFFFAOYSA-N
XLogP4.91
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 158691583
N-[2-chloro-5-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164556421
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 121427590
4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
CID 142342890
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
N-(4-fluoro-3-methylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 22460838
2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
CID 142342889
1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 155713828
4-N-(4-fluoro-3-methylphenyl)quinazoline-4,7-diamine
CID 65336890
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
CID 118115908
N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
CID 58998281
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 164978282) is N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is Cc1cc(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)ccc1F.
What is the InChIKey of N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is FCJZFCYQALGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S/c1-12-7-15(4-5-17(12)23)27-21-16-8-13(3-6-18(16)25-11-26-21)14-9-19(20(22)24-10-14)28-31(2,29)30/h3-11,28H,1-2H3,(H,25,26,27).
What are the key properties of N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 457.92 g/mol, XLogP of 4.91, 5 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-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164978282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).