N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide

C22H21ClFN5O3S — CID 58998066

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCN1CCOCC1
InChIInChI=1S/C22H21ClFN5O3S/c1-33(30,31)28-20-13-17-21(11-15(20)3-2-6-29-7-9-32-10-8-29)25-14-26-22(17)27-16-4-5-19(24)18(23)12-16/h4-5,11-14,28H,6-10H2,1H3,(H,25,26,27)
InChIKeyAOZDTTMSQJZTAW-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.22
Rot. Bonds5

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide (PubChem CID 58998066) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
PubChem CID58998066
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCN1CCOCC1
InChIInChI=1S/C22H21ClFN5O3S/c1-33(30,31)28-20-13-17-21(11-15(20)3-2-6-29-7-9-32-10-8-29)25-14-26-22(17)27-16-4-5-19(24)18(23)12-16/h4-5,11-14,28H,6-10H2,1H3,(H,25,26,27)
InChIKeyAOZDTTMSQJZTAW-UHFFFAOYSA-N
XLogP3.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998354
4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
CID 58998309
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
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-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
CID 18176148

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide (CID 58998066) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCN1CCOCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The InChIKey is AOZDTTMSQJZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-33(30,31)28-20-13-17-21(11-15(20)3-2-6-29-7-9-32-10-8-29)25-14-26-22(17)27-16-4-5-19(24)18(23)12-16/h4-5,11-14,28H,6-10H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 58998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).