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

C22H20ClN5O2S — CID 164809124

IUPACN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyLPJIZDSOUGHTNB-CQSZACIVSA-N
MW453.96 g/mol
LogP4.89
Rot. Bonds6

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

N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 164809124) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID164809124
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC NameN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyLPJIZDSOUGHTNB-CQSZACIVSA-N
XLogP4.89
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.89
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-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 91826086
Aminoquinazoline, 18
CID 24863671
1-(3-Chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
CID 90469114
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
N-[2-chloro-5-[3-(2-phenylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610483
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 164809124) is N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is C[C@@H](Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is LPJIZDSOUGHTNB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 453.96 g/mol, XLogP of 4.89, 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-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164809124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).