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

C23H23ClFN5O3S — CID 58998213

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCCN1CCOCC1
InChIInChI=1S/C23H23ClFN5O3S/c1-34(31,32)29-21-14-18-22(12-16(21)4-2-3-7-30-8-10-33-11-9-30)26-15-27-23(18)28-17-5-6-20(25)19(24)13-17/h5-6,12-15,29H,3,7-11H2,1H3,(H,26,27,28)
InChIKeyUJSYOVWHYLAVEF-UHFFFAOYSA-N
MW503.99 g/mol
LogP3.61
Rot. Bonds6

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

N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide (PubChem CID 58998213) has the molecular formula C23H23ClFN5O3S and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
PubChem CID58998213
Molecular FormulaC23H23ClFN5O3S
Molecular Weight503.99 g/mol
Exact Mass503.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCCN1CCOCC1
InChIInChI=1S/C23H23ClFN5O3S/c1-34(31,32)29-21-14-18-22(12-16(21)4-2-3-7-30-8-10-33-11-9-30)26-15-27-23(18)28-17-5-6-20(25)19(24)13-17/h5-6,12-15,29H,3,7-11H2,1H3,(H,26,27,28)
InChIKeyUJSYOVWHYLAVEF-UHFFFAOYSA-N
XLogP3.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.61
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-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066
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
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
N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
CID 58998281
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
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
(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-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide (CID 58998213) is N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CCCN1CCOCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide?
The InChIKey is UJSYOVWHYLAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S/c1-34(31,32)29-21-14-18-22(12-16(21)4-2-3-7-30-8-10-33-11-9-30)26-15-27-23(18)28-17-5-6-20(25)19(24)13-17/h5-6,12-15,29H,3,7-11H2,1H3,(H,26,27,28).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide has a molecular weight of 503.99 g/mol, XLogP of 3.61, 6 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-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 58998213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).